Predecessor_CID,Predecessor_Name,Predecessor_SMILES,Transformation,Successor_CID,Successor_Name,Successor_SMILES,Evidence_DOI,Evidence_Ref,Source_Comment,Source_Comment_Full,Dataset_DOI,Dataset_Ref,Enzyme,Biosystem,Reaction_SMILES,Identification_Level,Instrument,Fragmentation_Information,Reaction_Steps,Notes
13101,6PPD,CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2,Ozone,154926030,6PPD-quinone,CC(C)CC(C)NC1=CC(=O)C(NC2=CC=CC=C2)=CC1(=O),10.1126/science.abd6951,"Tian, Z. et al. (2020) A ubiquitous tire rubber-derived chemical induces acute mortality in coho salmon, Science. DOI: 10.1126/science.abd6951 ",10.1126/science.abd6951,"Tian, Z. et al. (2020) A ubiquitous tire rubber-derived chemical induces acute mortality in coho salmon, Science. DOI: 10.1126/science.abd6951 ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,CC(C)CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1>[ozone]>CC(C)CC(C)NC1=CC(=O)C(NC2=CC=CC=C2)=CC1(=O) 6PPD to 6PPD-quinone,NA,NA,NA,,NA
67215,Leucomalachite green,CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,Demethylation,71091427,4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,10.1016/j.foodchem.2021.130567,"Baesu, A., Audet, C., & Bayen, S. (2021). Evaluation of different extractions for the metabolite identification of malachite green in brook trout and shrimp. Food Chemistry, 130567. DOI: 10.1016/j.foodchem.2021.130567",10.1016/j.foodchem.2021.130567,"Baesu, A., Audet, C., & Bayen, S. (2021). Evaluation of different extractions for the metabolite identification of malachite green in brook trout and shrimp. Food Chemistry, 130567. DOI: 10.1016/j.foodchem.2021.130567",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Fish (trout), shrimp",CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C Leucomalachite green to 4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,3,LC-ESI(+)-QTOF,CID 10 eV:225.1386|302.1763; CID 20 eV:195.1029|225.1386|272.1421|302.1763; CID 40 eV:194.0957|225.1386|272.1421|301.1696,,Previously identified as a metabolite in rainbow trout by Dubreil et al. (DOI: 10.1016/j.foodchem.2019.05.056) and carp by Doerge et al. (DOI: 10.1002/(SICI)1097-0231(19981115)12:21<1625::AID-RCM373>3.0.CO;2-I)
67215,Leucomalachite green,CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,Demethylation,71091427,4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,10.1016/j.foodchem.2019.05.056,Dubreil et al. 2019. Dye residues in aquaculture products: Targeted and metabolomics mass spectrometric approaches to track their abuse. Food Chemistry. DOI: 10.1016/j.foodchem.2019.05.056,10.1016/j.foodchem.2021.130567,"Baesu, A., Audet, C., & Bayen, S. (2021). Evaluation of different extractions for the metabolite identification of malachite green in brook trout and shrimp. Food Chemistry, 130567. DOI: 10.1016/j.foodchem.2021.130567",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Fish (rainbow trout),CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C Leucomalachite green to 4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,NA,NA,NA,,NA
67215,Leucomalachite green,CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,Demethylation,71091427,4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,10.1002/(SICI)1097-0231(19981115)12:21<1625::AID-RCM373>3.0.CO;2-I,Doerge et al. 1998. Analysis of malachite green and metabolites in fish using liquid chromatography atmospheric pressure chemical ionization mass spectrometry. Rapid Communications in Mass Spectrometry. DOI: 10.1002/(SICI)1097-0231(19981115)12:21<1625::AID-RCM373>3.0.CO;2-I,10.1016/j.foodchem.2021.130567,"Baesu, A., Audet, C., & Bayen, S. (2021). Evaluation of different extractions for the metabolite identification of malachite green in brook trout and shrimp. Food Chemistry, 130567. DOI: 10.1016/j.foodchem.2021.130567",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Fish (carp),CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C Leucomalachite green to 4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,NA,NA,NA,,NA
67215,Leucomalachite green,CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,Di-demethylation,12421730,"4,4'-(Phenylmethylene)bis(N-methylaniline)",CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)NC,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Fish (trout),"CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[di-demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)NC Leucomalachite green to 4,4'-(Phenylmethylene)bis(N-methylaniline)",3,LC-ESI(+)-QTOF,CID 10 eV:211.1216; CID 20 eV:107.0551|211.1216|272.1436|288.1623; CID 40 eV: 194.0970|211.1216|287.1540,, 
11294,Malachite green,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.[Cl-],Thermally induced deconjugation and demethylation,19064224,4-(Methylamino)benzophenone,CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Submitted to Current Research in Food Science (under review)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Fish (trout),CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.[Cl-]>[Thermally induced deconjugation and demethylation]>CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 Malachite green to 4-(Methylamino)benzophenone,3,LC-ESI(+)-QTOF,CID 10 eV: 122.0965|147.0914; CID 20 eV:122.0965|147.0914|184.0735; CID 40 eV: 146.9819|184.0735,,Trout exposure as Malachite green-chloride (PubChem ID 11294)
11295,Malachite green cation,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3,Thermally induced deconjugation and demethylation,19064224,4-(Methylamino)benzophenone,CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Submitted to Current Research in Food Science (under review)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Fish (trout),CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3>[Thermally induced deconjugation and demethylation]>CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 Malachite green cation to 4-(Methylamino)benzophenone,3,LC-ESI(+)-QTOF,CID 10 eV: 122.0965|147.0914; CID 20 eV:122.0965|147.0914|184.0735; CID 40 eV: 146.9819|184.0735,,Trout exposure as Malachite green-chloride (PubChem ID 11294)
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/hydroxylation,14571268,Perfluorooctanol,C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/hydroxylation]>C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F PFOS to Perfluorooctanol,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-SO3H/+.OH]
14571268,Perfluorooctanol,C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F,HF loss,67634,Perfluorooctanoyl fluoride,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F>[HF loss]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F Perfluorooctanol to Perfluorooctanoyl fluoride,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-HF]
67634,Perfluorooctanoyl fluoride,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,Oxidation/HF loss,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F>[Oxidation/HF loss]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O Perfluorooctanoyl fluoride to PFOA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-HF/+H2O/eaq-/.OH]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/oxidation/HF loss,67634,Perfluorooctanoyl fluoride,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/oxidation/HF loss]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F PFOS to Perfluorooctanoyl fluoride,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-SO3H/+.OH/-HF]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/oxidation/HF loss,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/oxidation/HF loss]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFOS to PFOA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-SO3H/+.2OH/-2HF/+H2O/eaq-/]
14571268,Perfluorooctanol,C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F,Oxidation/HF loss,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F>[Oxidation/HF loss]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O Perfluorooctanol to PFOA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-2HF/H2O/eaq-/.OH]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/hydroxylation,22160290,Perfluoroheptanol,C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/hydroxylation]>C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F PFOA to Perfluoroheptanol,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-COOH/+.OH]
22160290,Perfluoroheptanol,C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,HF loss,67817,Perfluoroheptanoyl fluoride,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[HF loss]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F Perfluoroheptanol to Perfluoroheptanoyl fluoride,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-HF]
67817,Perfluoroheptanoyl fluoride,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,Oxidation/HF loss,67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F>[Oxidation/HF loss]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O Perfluoroheptanoyl fluoride to PFHpA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-HF/+H2O/eaq-/.OH]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/hydroxylation/HF loss,67817,Perfluoroheptanoyl fluoride,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/hydroxylation/HF loss]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F PFOA to Perfluoroheptanoyl fluoride,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-COOH/+.OH/-HF]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/hydroxylation/HF loss,67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/hydroxylation/HF loss]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFOA to PFHpA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-COOH/+.OH/-2HF]
22160290,Perfluoroheptanol,C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,HF loss/oxidation,67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[HF loss/oxidation]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O Perfluoroheptanol to PFHpA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-HF/+H2O/eaq-/.OH]
67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss,67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFHpA to PFHxA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-CF2]
67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss,75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O PFHxA to PFPeA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-CF2]
75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss,9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O PFPeA to PFBA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-CF2]
9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,CF2 loss,62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O>[CF2 loss]>C(=O)(C(C(F)(F)F)(F)F)O PFBA to PFPA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-CF2]
62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,Hydroxylation/mineralization ,280,Carbon dioxide,C(=O)=O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(F)(F)F)(F)F)O>[Hydroxylation/mineralization ]>C(=O)=O PFPA to Carbon dioxide,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[+e-/eaq-/Ar+/+.OH/Mineralization]
62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,Hydroxylation/mineralization ,962,Water,O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(F)(F)F)(F)F)O>[Hydroxylation/mineralization ]>O PFPA to Water,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[+e-/eaq-/Ar+/+.OH/Mineralization]
62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,Hydroxylation/mineralization ,28179,Fluoride,[F-],10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(F)(F)F)(F)F)O>[Hydroxylation/mineralization ]>[F-] PFPA to Fluoride,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[+e-/eaq-/Ar+/+.OH/Mineralization]
62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,Hydroxylation/mineralization ,1117,Sulphate,[O-]S(=O)(=O)[O-],10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(F)(F)F)(F)F)O>[Hydroxylation/mineralization ]>[O-]S(=O)(=O)[O-] PFPA to Sulphate,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[+e-/eaq-/Ar+/+.OH/Mineralization]
67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss (x2),75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss (x2)]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O PFHpA to PFPeA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-2CF2]
67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss (x3),9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss (x3)]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O PFHpA to PFBA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-3CF2]
67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss (x4),62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss (x4)]>C(=O)(C(C(F)(F)F)(F)F)O PFHpA to PFPA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,4,[-4CF2]
67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/sulphonation,67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/sulphonation]>C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F PFHpA to PFHxS,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-CO2/+.SO3]
67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss,67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFHxS to PFHxA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-.SO3/+CO2/-CF2]
67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss (x2),75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss (x2)]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O PFHxS to PFPeA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-.SO3/+CO2/-2CF2]
67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss (x3),9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss (x3)]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O PFHxS to PFBA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,4,[-.SO3/+CO2/-3CF2]
67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss (x4),62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss (x4)]>C(=O)(C(C(F)(F)F)(F)F)O PFHxS to PFPA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,5,[-.SO3/+CO2/-4CF2]
67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CF2 loss (x2),67815,PFBS,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F>[CF2 loss (x2)]>C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F PFHxS to PFBS,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,5,[-.SO3/-2CF2/+.SO3]
75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/sulphonation,67815,PFBS,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/sulphonation]>C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F PFPeA to PFBS,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-CO2/+.SO3]
67815,PFBS,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss,9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O PFBS to PFBA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-.SO3/+CO2/-CF2]
67815,PFBS,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss (x2),62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss (x2)]>C(=O)(C(C(F)(F)F)(F)F)O PFBS to PFPA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-.SO3/+CO2/-2CF2]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/F loss/Radical cyclization,23234364,Perfluorocyclooctane,C1(C(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment - gas phase,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/F loss/Radical cyclization]>C1(C(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOS to Perfluorocyclooctane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-SO3H/+.OH/-F]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/F loss/Radical cyclization/CF2 loss,10132570,Perfluorocycloheptane,C1(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment - gas phase,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/F loss/Radical cyclization/CF2 loss]>C1(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOS to Perfluorocycloheptane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-SO3H/+.OH/-F/-CF2]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/F loss/Radical cyclization/CF2 loss,9640,Perfluorocyclohexane,C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment - gas phase,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/F loss/Radical cyclization/CF2 loss(x2)]>C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOS to Perfluorocyclohexane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,4,[-SO3H/+.OH/-F/-2CF2]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/F loss/Radical cyclization/CF2 loss,67828,Perfluorocyclopentane,C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment - gas phase,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/F loss/Radical cyclization/CF2 loss(x3)]>C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F PFOS to Perfluorocyclopentane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,5,[-SO3H/+.OH/-F/-3CF2]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/F loss/Radical cyclization/CF2 loss,8263,Perfluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment - gas phase,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/F loss/Radical cyclization/CF2 loss(x4)]>C1(C(C(C1(F)F)(F)F)(F)F)(F)F PFOS to Perfluorocyclobutane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,6,[-SO3H/+.OH/-F/-4CF2]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/F loss/Radical cyclization,10132570,Perfluorocycloheptane,C1(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment - gas phase,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/F loss/Radical cyclization/CF2 loss]>C1(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOA to Perfluorocycloheptane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-COOH/+.OH/-F/-CF2]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/F loss/Radical cyclization/CF2 loss,9640,Perfluorocyclohexane,C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment - gas phase,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/F loss/Radical cyclization/CF2 loss(x2)]>C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOA to Perfluorocyclohexane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-COOH/+.OH/-F/-2CF2]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/F loss/Radical cyclization/CF2 loss,67828,Perfluorocyclopentane,C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment - gas phase,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/F loss/Radical cyclization/CF2 loss(x3)]>C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F PFOA to Perfluorocyclopentane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,4,[-COOH/+.OH/-F/-3CF2]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/F loss/Radical cyclization/CF2 loss,8263,Perfluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plasma-based water treatment - gas phase,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/F loss/Radical cyclization/CF2 loss(x4)]>C1(C(C(C1(F)F)(F)F)(F)F)(F)F PFOA to Perfluorocyclobutane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,5,[-COOH/+.OH/-F/-4CF2]
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Demethoxymethyl,18785363,Penta(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC),2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,369.1863|347.2039|315.1784|239.1263|163.0734,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Demethylation,83757,HMMM TP377,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)CO,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,399.1968|377.2149|369.1856|359.203|345.189|337.16|315.1784|301.1628|283.1531|269.1369|239.1262|225.1099|207.1|195.0995|177.0885|163.0736|151.0728,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethylation, oxidation",156601178,HMMM TP375,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)C=O,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)C=O",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,397.1807|375.1978|299.1476|267.1214|223.0935|163.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Di-demethoxymethyl,19596821,Tetra(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Di-demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,325.1605|303.1775|271.1524|257.1364|241.1411|227.1259|195.0999|165.089|151.0731,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Di-demethylation,20318181,HMMM TP363,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(CO)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Di-demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(CO)CO,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,385.1803|363.1984|337.16|331.1727|315.178|283.1521|255.1208|239.1258|207.0993|177.0889|163.0732,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Di-demethylation, oxidation",156601175,HMMM TP383,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Di-demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)CO",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,383.165|321.129,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, demethylation, oxidation",156601177,HMMM TP353,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethoxymethyl, demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,375.1357|353.1551|321.1291|299.147|255.1209|223.0943|193.0841|179.0675|165.0883|151.0728,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Tri-demethoxymethyl,20067384,Tri(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N(COC))N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Tri-demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N(COC))N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,281.134|259.1529|227.1262|195.0997|165.0891|151.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Di-demethoxymethyl, demethylation",20463987,HMMM TP311,COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Di-demethoxymethyl, demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,311.1452|281.1338|271.1514|249.1086|227.126|195.0999|165.0892|151.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Di-demethoxymethyl, demethylation, oxidation",156601179,HMMM TP287,COCN(COC)C1=NC(=NC(=N1)N(COC)C=O)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Di-demethoxymethyl, demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)C=O)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,331.1093|309.1284|287.146|277.0651|255.1196|211.094|193.0829|151.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Tri-demethylation,20484942,HMMM TP349,COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N(CO)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Tri-demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N(CO)CO,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,371.165|349.1836|323.1435|261.1077|163.0731,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, di-demethylation, oxidation",156601173,HMMM TP339,COCN(COC)C1=NC(=NC(=N1)N(C=O)CO)N(COC),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethoxymethyl, di-demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(C=O)CO)N(COC)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,339.1388|309.1293|277.1027,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, di-demethylation, di-oxidation",156601180,HMMM TP315,COCN(COC)C1=NC(=NC(=N1)N(C=O)C=O)N(COC),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethoxymethyl, di-demethylation, di-oxidation]>COCN(COC)C1=NC(=NC(=N1)N(C=O)C=O)N(COC)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,337.1238|315.145,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Tetra-demethoxymethyl,19596820,Bis(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Tetra-demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N)N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,237.1082|215.1263|201.1109|151.0727|139.0735,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Tri-demethoxymethyl, demethylation",53965793,HMMM TP245,COCN(COC)C1=NC(=NC(=N1)N(CO))N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Tri-demethoxymethyl, demethylation]>COCN(COC)C1=NC(=NC(=N1)N(CO))N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,267.1181|245.136|237.1073|205.0806|165.0883|151.0726,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Tri-demethoxymethyl, demethylation, oxidation",156601176,HMMM TP243,COCN(COC)C1=NC(=NC(=N1)N(C=O))N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Tri-demethoxymethyl, demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(C=O))N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,265.1035|243.1208|211.0938|181.0839|167.0676|153.089|139.0729,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, tri-demethylation, oxidation",156601174,HMMM TP325,COCN(COC)C1=NC(=NC(=N1)N(CO)CO)N(C=O),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethoxymethyl, tri-demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(CO)CO)N(C=O)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,325.1223|277.102|255.1201|179.067,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Penta-demethoxymethyl,77943,Methoxymethylmelamine,COCNC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Penta-demethoxymethyl]>COCNC1=NC(=NC(=N1)N)N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,171.0994|139.0728,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Hexa-demethoxymethyl,7955,Melamine,NC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Hexa-demethoxymethyl]>NC1=NC(=NC(=N1)N)N,1,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,127.0733|85.0517,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Penta-demethoxymethyl, demethylation",70300,"[(4,6-Diamino-1,3,5-triazin-2-yl)amino]methanol",OCNC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Penta-demethoxymethyl, demethylation]>OCNC1=NC(=NC(=N1)N)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,157.0832|139.0729|127.0732,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Penta-demethoxymethyl, demethylation, oxidation",25796,"N-(4,6-Diamino-1,3,5-triazin-2-yl)formamide",O=CNC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Penta-demethoxymethyl, demethylation, oxidation]>O=CNC1=NC(=NC(=N1)N)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,177.047|155.0678|127.0728,,
14550408,6:2 diPAP,C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Cleavage,67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Cleavage]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 diPAP to PFHxA in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
156620404,6:2 FTMAP,O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Cleavage, oxidation",119688,6:2 FTSA,OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,"O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Cleavage, oxidation]>OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 FTMAP to 6:2 FTSA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,1,
102352,diSAmPAP,OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Cleavage,18134,EtFOSAA,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Cleavage]>CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F diSAmPAP to EtFOSAA in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
102352,diSAmPAP,OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Cleavage, deethylation",10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,"OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Cleavage, deethylation]>C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F diSAmPAP to FOSAA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,2,
102352,diSAmPAP,OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Cleavage, deethylation, deacetylation",69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,"OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Cleavage, deethylation, deacetylation]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F diSAmPAP to FOSA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,3,
102352,diSAmPAP,OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Cleavage, oxidation",74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,"OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Cleavage, oxidation]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F diSAmPAP to PFOS in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,4,
18134,EtFOSAA,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"Deethylation, deacetylation",69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,"CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Deethylation, deacetylation]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F EtFOSAA to FOSA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,2,
18134,EtFOSAA,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Deethylation,10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Deethylation]>C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F EtFOSAA to FOSAA in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
18134,EtFOSAA,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F EtFOSAA to PFOS in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,3,
10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Deacetylation,69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Deacetylation]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSAA to FOSA in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSAA to PFOS in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,2,
69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Oxidation,74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2022) Analytical and Bioanalytical Chemistry, 414, 1217-1225",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSA to PFOS in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
3022253,8:2 diPAPS,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,10143739,8:2 monoPAPS,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Sprague-Dawley rats - gut and bloodstream,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 diPAPS to 8:2 monoPAPS,NA,API 4000 QTrap coupled to an Agilent 1100 autosampler (for blood samples) and Micromass Ultima coupled to a Waters 717 plus autosampler (for tissue samples),NA,1,
3022253,8:2 diPAPS,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis/Dephosphorylation,69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24668,Sprague-Dawley rats - gut and bloodstream,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis/Dephosphorylation]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 diPAPS to 8:2 FTOH,NA,API 4000 QTrap coupled to an Agilent 1100 autosampler (for blood samples) and Micromass Ultima coupled to a Waters 717 plus autosampler (for tissue samples),NA,1 or 2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Ppp1ca; Enzyme_Description: Phosphatase
10143739,8:2 monoPAPS,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Dephosphorylation,69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24668,Sprague-Dawley rats - gut and bloodstream,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Dephosphorylation]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 monoPAPS to 8:2 FTOH,NA,API 4000 QTrap coupled to an Agilent 1100 autosampler (for blood samples) and Micromass Ultima coupled to a Waters 717 plus autosampler (for tissue samples),NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Ppp1ca; Enzyme_Description: Phosphatase
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Metabolism,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Sprague-Dawley rats - bloodstream,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Metabolism]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 8:2 FTOH to PFOA,NA,API 4000 QTrap coupled to an Agilent 1100 autosampler (for blood samples) and Micromass Ultima coupled to a Waters 717 plus autosampler (for tissue samples),,Multiple,Taxonomy: Rattus norvegicus (Norway rat)
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,71750812,8:2 FTOH-Gluc,C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 8:2 FTOH to 8:2 FTOH-Gluc,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,15936172,8:2 FTOH-Sulfate,C(COS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>C(COS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 8:2 FTOH to 8:2 FTOH-Sulfate,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,10095866,8:2 FTAL,C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 8:2 FTOH to 8:2 FTAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
10095866,8:2 FTAL,C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,10994425,8:2 FTCA,C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 8:2 FTAL to 8:2 FTCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
10994425,8:2 FTCA,C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,alpha-Oxidation,67821,PFNA,C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[alpha-Oxidation]>C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 8:2 FTCA to PFNA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2),10994425,8:2 FTCA,C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)]>C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 8:2 FTOH to 8:2 FTCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x3),67821,Perfluorononanoic acid,C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x3)]>C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 8:2 FTOH to Perfluorononanoic acid,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
10095866,8:2 FTAL,C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),67821,Perfluorononanoic acid,C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 8:2 FTAL to Perfluorononanoic acid,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
10095866,8:2 FTAL,C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF),20111612,(Z)-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O 8:2 FTAL to Z-8:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
10095866,8:2 FTAL,C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF),92017308,(E)-8:2 FTUAL,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O 8:2 FTAL to E-8:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
20111612,(Z)-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,Oxidation,11733192,(Z)-8:2 FTUCA,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O>[Oxidation]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O Z-8:2 FTUAL to Z-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
92017308,(E)-8:2 FTUAL,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,Oxidation,11282540,(E)-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O>[Oxidation]>C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O E-8:2 FTUAL to E-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
11733192,(Z)-8:2 FTUCA,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,beta-Oxidation,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O>[beta-Oxidation]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O Z-8:2 FTUCA to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Acadm|Acat1; Enzyme_Description: Acyl-CoA dehydrogenase|Thiolase
11282540,(E)-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,beta-Oxidation,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O>[beta-Oxidation]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O E-8:2 FTUCA to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Acadm|Acat1; Enzyme_Description: Acyl-CoA dehydrogenase|Thiolase
10095866,8:2 FTAL,C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF)/Oxidation,11733192,(Z)-8:2 FTUCA,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)/Oxidation]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O 8:2 FTAL to Z-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
10095866,8:2 FTAL,C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF)/Oxidation,11282540,(E)-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)/Oxidation]>C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O 8:2 FTAL to E-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
10095866,8:2 FTAL,C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF)/Oxidation(x2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547;24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)/Oxidation(x2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 8:2 FTAL to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1|Cyp1a1|Acadm|Acat1; Enzyme_Description: Enoyl-CoA Hydratase|CYP-P450|Acyl-CoA dehydrogenase|Thiolase
20111612,(Z)-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,Oxidation(x2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O>[Oxidation(x2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O Z-8:2 FTUAL to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Acadm|Acat1; Enzyme_Description: CYP-P450|Acyl-CoA dehydrogenase|Thiolase
92017308,(E)-8:2 FTUAL,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,Oxidation(x2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O>[Oxidation(x2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O E-8:2 FTUAL to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Acadm|Acat1; Enzyme_Description: CYP-P450|Acyl-CoA dehydrogenase|Thiolase
10994425,8:2 FTCA,C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF),11733192,(Z)-8:2 FTUCA,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O 8:2 FTCA to Z-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
10994425,8:2 FTCA,C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF),11282540,(E)-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O 8:2 FTCA to E-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
10994425,8:2 FTCA,C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF)/Oxidation,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)/Oxidation]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 8:2 FTCA to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1|Acadm|Acat1; Enzyme_Description: Enoyl-CoA Hydratase|Acyl-CoA dehydrogenase|Thiolase
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation/(-HF),20111612,(Z)-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation/(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O 8:2 FTOH to Z-8:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation/(-HF),92017308,(E)-8:2 FTUAL,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation/(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O 8:2 FTOH to E-8:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2)/(-HF),11733192,(Z)-8:2 FTUCA,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)/(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O 8:2 FTOH to Z-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2)/(-HF),11282540,(E)-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)/(-HF)]>C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O 8:2 FTOH to E-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x3)/(-HF),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x3)/(-HF)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 8:2 FTOH to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,91350838,6:2 FTOH-Sulfate,C(COS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>C(COS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTOH to 6:2 FTOH-Sulfate,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,162396675,6:2 FTOH-Gluc,C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTOH to 6:2 FTOH-Gluc,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTOH to 6:2 FTAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAL to 6:2 FTCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,alpha-Oxidation,67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[alpha-Oxidation]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTCA to PFHpA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2),11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)]>C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTOH to 6:2 FTCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x3),67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x3)]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTOH to PFHpA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTAL to PFHpA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF),146171053,(Z)-6:2 FTUAL,C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O 6:2 FTAL to Z-6:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF),162396673,(E)-6:2 FTUAL,C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O 6:2 FTAL to E-6:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
146171053,(Z)-6:2 FTUAL,C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,Oxidation,86290106,(Z)-6:2 FTUCA,C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O>[Oxidation]>C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O Z-6:2 FTUAL to Z-6:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
162396673,(E)-6:2 FTUAL,C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,Oxidation,129411141,(E)-6:2 FTUCA,C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O>[Oxidation]>C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O E-6:2 FTUAL to E-6:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
86290106,(Z)-6:2 FTUCA,C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,beta-Oxidation,67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O>[beta-Oxidation]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O Z-6:2 FTUCA to PFHxA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Acadm|Acat1; Enzyme_Description: Acyl-CoA dehydrogenase|Thiolase
129411141,(E)-6:2 FTUCA,C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,beta-Oxidation,67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O>[beta-Oxidation]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O E-6:2 FTUCA to PFHxA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Acadm|Acat1; Enzyme_Description: Acyl-CoA dehydrogenase|Thiolase
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF)/Oxidation,86290106,(Z)-6:2 FTUCA,C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)/Oxidation]>C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O 6:2 FTAL to Z-6:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF)/Oxidation,129411141,(E)-6:2 FTUCA,C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)/Oxidation]>C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O 6:2 FTAL to E-6:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF)/Oxidation(x2),67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547;24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)/Oxidation(x2)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTAL to PFHxA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1|Cyp1a1|Acadm|Acat1; Enzyme_Description: Enoyl-CoA Hydratase|CYP-P450|Acyl-CoA dehydrogenase|Thiolase
146171053,(Z)-6:2 FTUAL,C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,Oxidation(x2),67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O>[Oxidation(x2)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O Z-6:2 FTUAL to PFHxA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Acadm|Acat1; Enzyme_Description: CYP-P450|Acyl-CoA dehydrogenase|Thiolase
162396673,(E)-6:2 FTUAL,C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,Oxidation(x2),67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O>[Oxidation(x2)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O E-6:2 FTUAL to PFHxA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Acadm|Acat1; Enzyme_Description: CYP-P450|Acyl-CoA dehydrogenase|Thiolase
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF),86290106,(Z)-6:2 FTUCA,C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O 6:2 FTCA to Z-6:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF),129411141,(E)-6:2 FTUCA,C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O 6:2 FTCA to E-6:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-HF)/beta-Oxidation,67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-HF)/beta-Oxidation]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTCA to PFHxA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1|Acadm|Acat1; Enzyme_Description: Enoyl-CoA Hydratase|Acyl-CoA dehydrogenase|Thiolase
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation/(-HF),146171053,(Z)-6:2 FTUAL,C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation/(-HF)]>C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O 6:2 FTOH to Z-6:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation/(-HF),162396673,(E)-6:2 FTUAL,C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation/(-HF)]>C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O 6:2 FTOH to E-6:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2)/(-HF),86290106,(Z)-6:2 FTUCA,C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)/(-HF)]>C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O 6:2 FTOH to Z-6:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2)/(-HF),129411141,(E)-6:2 FTUCA,C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)/(-HF)]>C(=C(\C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O 6:2 FTOH to E-6:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x3)/(-HF),67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x3)/(-HF)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTOH to PFHxA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
74883,4:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,162396679,4:2 FTOH-Sulfate,C(COS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>C(COS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F 4:2 FTOH to 4:2 FTOH-Sulfate,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
74883,4:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,162396677,4:2 FTOH-Gluc,C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F 4:2 FTOH to 4:2 FTOH-Gluc,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
74883,4:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,10422795,4:2 FTAL,C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F 4:2 FTOH to 4:2 FTAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
10422795,4:2 FTAL,C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Oxidation,15544178,4:2 FTCA,C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F 4:2 FTAL to 4:2 FTCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
15544178,4:2 FTCA,C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,alpha-Oxidation,75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[alpha-Oxidation]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O 4:2 FTCA to PFPeA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
74883,4:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2),15544178,4:2 FTCA,C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)]>C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F 4:2 FTOH to 4:2 FTCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
74883,4:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x3),75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x3)]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O 4:2 FTOH to PFPeA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
10422795,4:2 FTAL,C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O 4:2 FTAL to PFPeA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
10422795,4:2 FTAL,C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,(-HF),162396670,(E)-4:2 FTUAL,C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C=O 4:2 FTAL to (E)-4:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
10422795,4:2 FTAL,C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,(-HF),146171041,(Z)-4:2 FTUAL,C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C=O 4:2 FTAL to (Z)-4:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
146171041,(Z)-4:2 FTUAL,C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C=O,Oxidation,87587204,(Z)-4:2 FTUCA,C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C=O>[Oxidation]>C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C(=O)O (Z)-4:2 FTUAL to (Z)-4:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
162396670,(E)-4:2 FTUAL,C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C=O,Oxidation,162396669,(E)-4:2 FTUCA,C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C=O>[Oxidation]>C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C(=O)O (E)-4:2 FTUAL to (E)-4:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
87587204,(Z)-4:2 FTUCA,C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C(=O)O,beta-Oxidation,9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C(=O)O>[beta-Oxidation]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O (Z)-4:2 FTUCA to PFBA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Acadm|Acat1; Enzyme_Description: Acyl-CoA dehydrogenase|Thiolase
162396669,(E)-4:2 FTUCA,C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C(=O)O,beta-Oxidation,9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C(=O)O>[beta-Oxidation]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O (E)-4:2 FTUCA to PFBA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Acadm|Acat1; Enzyme_Description: Acyl-CoA dehydrogenase|Thiolase
10422795,4:2 FTAL,C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,(-HF)/Oxidation,87587204,(Z)-4:2 FTUCA,C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[(-HF)/Oxidation]>C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C(=O)O 4:2 FTAL to (Z)-4:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
10422795,4:2 FTAL,C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,(-HF)/Oxidation,162396669,(E)-4:2 FTUCA,C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[(-HF)/Oxidation]>C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C(=O)O 4:2 FTAL to (E)-4:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
10422795,4:2 FTAL,C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,(-HF)/Oxidation(x2),9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547;24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[(-HF)/Oxidation(x2)]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O 4:2 FTAL to PFBA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1|Cyp1a1|Acadm|Acat1; Enzyme_Description: Enoyl-CoA Hydratase|CYP-P450|Acyl-CoA dehydrogenase|Thiolase
146171041,(Z)-4:2 FTUAL,C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C=O,Oxidation(x2),9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C=O>[Oxidation(x2)]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O (Z)-4:2 FTUAL to PFBA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Acadm|Acat1; Enzyme_Description: CYP-P450|Acyl-CoA dehydrogenase|Thiolase
162396670,(E)-4:2 FTUAL,C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C=O,Oxidation(x2),9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C=O>[Oxidation(x2)]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O (E)-4:2 FTUAL to PFBA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Acadm|Acat1; Enzyme_Description: CYP-P450|Acyl-CoA dehydrogenase|Thiolase
15544178,4:2 FTCA,C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,(-HF),87587204,(Z)-4:2 FTUCA,C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C(=O)O 4:2 FTCA to (Z)-4:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
15544178,4:2 FTCA,C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,(-HF),162396669,(E)-4:2 FTUCA,C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[(-HF)]>C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C(=O)O 4:2 FTCA to (E)-4:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
15544178,4:2 FTCA,C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,(-HF)/beta-Oxidation,9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[(-HF)/beta-Oxidation]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O 4:2 FTCA to PFBA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1|Acadm|Acat1; Enzyme_Description: Enoyl-CoA Hydratase|Acyl-CoA dehydrogenase|Thiolase
74883,4:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation/(-HF),146171041,(Z)-4:2 FTUAL,C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation/(-HF)]>C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C=O 4:2 FTOH to (Z)-4:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
74883,4:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation/(-HF),162396670,(E)-4:2 FTUAL,C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation/(-HF)]>C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C=O 4:2 FTOH to (E)-4:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
74883,4:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2)/(-HF),87587204,(Z)-4:2 FTUCA,C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)/(-HF)]>C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\F)\C(=O)O 4:2 FTOH to (Z)-4:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
74883,4:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2)/(-HF),162396669,(E)-4:2 FTUCA,C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)/(-HF)]>C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/F)\C(=O)O 4:2 FTOH to (E)-4:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
74883,4:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x3)/(-HF),9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x3)/(-HF)]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O 4:2 FTOH to PFBA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
108644,2:2 FTOH,C(CO)C(C(F)(F)F)(F)F,Conjugation,162396676,2:2 FTOH-Sulfate,C(COS(=O)(=O)O)C(C(F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,"Male Sprague-Dawley rat - blood, liver, kidneys",C(CO)C(C(F)(F)F)(F)F>[Conjugation]>C(COS(=O)(=O)O)C(C(F)(F)F)(F)F 2:2 FTOH to 2:2 FTOH-Sulfate,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
108644,2:2 FTOH,C(CO)C(C(F)(F)F)(F)F,Conjugation,162396674,2:2 FTOH-Gluc,C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(C(F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,"Male Sprague-Dawley rat - blood, liver, kidneys",C(CO)C(C(F)(F)F)(F)F>[Conjugation]>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(C(F)(F)F)(F)F 2:2 FTOH to 2:2 FTOH-Gluc,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
108644,2:2 FTOH,C(CO)C(C(F)(F)F)(F)F,Oxidation,10374737,2:2 FTAL,C(C=O)C(C(F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(CO)C(C(F)(F)F)(F)F>[Oxidation]>C(C=O)C(C(F)(F)F)(F)F 2:2 FTOH to 2:2 FTAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
10374737,2:2 FTAL,C(C=O)C(C(F)(F)F)(F)F,Oxidation,11148047,2:2 FTCA,C(C(=O)O)C(C(F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(F)(F)F)(F)F>[Oxidation]>C(C(=O)O)C(C(F)(F)F)(F)F 2:2 FTAL to 2:2 FTCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
11148047,2:2 FTCA,C(C(=O)O)C(C(F)(F)F)(F)F,alpha-Oxidation,62356,PFPrA,C(=O)(C(C(F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(F)(F)F)(F)F>[alpha-Oxidation]>C(=O)(C(C(F)(F)F)(F)F)O 2:2 FTCA to PFPrA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
108644,2:2 FTOH,C(CO)C(C(F)(F)F)(F)F,Oxidation(x2),11148047,2:2 FTCA,C(C(=O)O)C(C(F)(F)F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(CO)C(C(F)(F)F)(F)F>[Oxidation(x2)]>C(C(=O)O)C(C(F)(F)F)(F)F 2:2 FTOH to 2:2 FTCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
108644,2:2 FTOH,C(CO)C(C(F)(F)F)(F)F,Oxidation(x3),62356,PFPrA,C(=O)(C(C(F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(CO)C(C(F)(F)F)(F)F>[Oxidation(x3)]>C(=O)(C(C(F)(F)F)(F)F)O 2:2 FTOH to PFPrA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
10374737,2:2 FTAL,C(C=O)C(C(F)(F)F)(F)F,Oxidation(x2),62356,PFPrA,C(=O)(C(C(F)(F)F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(F)(F)F)(F)F>[Oxidation(x2)]>C(=O)(C(C(F)(F)F)(F)F)O 2:2 FTAL to PFPrA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
10374737,2:2 FTAL,C(C=O)C(C(F)(F)F)(F)F,(-HF),162396672,(Z)-2:2 FTUAL,C(=C(/C(F)(F)F)\F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(F)(F)F)(F)F>[(-HF)]>C(=C(/C(F)(F)F)\F)\C=O 2:2 FTAL to (Z)-2:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
10374737,2:2 FTAL,C(C=O)C(C(F)(F)F)(F)F,(-HF),162396671,(E)-2:2 FTUAL,C(=C(\C(F)(F)F)/F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(F)(F)F)(F)F>[(-HF)]>C(=C(\C(F)(F)F)/F)\C=O 2:2 FTAL to (E)-2:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
162396672,(Z)-2:2 FTUAL,C(=C(/C(F)(F)F)\F)\C=O,Oxidation,23116759,(Z)-2:2 FTUCA,C(=C(/C(F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(F)(F)F)\F)\C=O>[Oxidation]>C(=C(/C(F)(F)F)\F)\C(=O)O (Z)-2:2 FTUAL to (Z)-2:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
162396671,(E)-2:2 FTUAL,C(=C(\C(F)(F)F)/F)\C=O,Oxidation,162396678,(E)-2:2 FTUCA,C(=C(\C(F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(\C(F)(F)F)/F)\C=O>[Oxidation]>C(=C(\C(F)(F)F)/F)\C(=O)O (E)-2:2 FTUAL to (E)-2:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1; Enzyme_Description: CYP-P450
23116759,(Z)-2:2 FTUCA,C(=C(/C(F)(F)F)\F)\C(=O)O,beta-Oxidation,6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(F)(F)F)\F)\C(=O)O>[beta-Oxidation]>C(=O)(C(F)(F)F)O (Z)-2:2 FTUCA to TFA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Acadm|Acat1; Enzyme_Description: Acyl-CoA dehydrogenase|Thiolase
162396678,(E)-2:2 FTUCA,C(=C(\C(F)(F)F)/F)\C(=O)O,beta-Oxidation,6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(\C(F)(F)F)/F)\C(=O)O>[beta-Oxidation]>C(=O)(C(F)(F)F)O (E)-2:2 FTUCA to TFA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Acadm|Acat1; Enzyme_Description: Acyl-CoA dehydrogenase|Thiolase
10374737,2:2 FTAL,C(C=O)C(C(F)(F)F)(F)F,(-HF)/Oxidation,23116759,(Z)-2:2 FTUCA,C(=C(/C(F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(F)(F)F)(F)F>[(-HF)/Oxidation]>C(=C(/C(F)(F)F)\F)\C(=O)O 2:2 FTAL to (Z)-2:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
10374737,2:2 FTAL,C(C=O)C(C(F)(F)F)(F)F,(-HF)/Oxidation,162396678,(E)-2:2 FTUCA,C(=C(\C(F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(F)(F)F)(F)F>[(-HF)/Oxidation]>C(=C(\C(F)(F)F)/F)\C(=O)O 2:2 FTAL to (E)-2:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
10374737,2:2 FTAL,C(C=O)C(C(F)(F)F)(F)F,(-HF)/Oxidation(x2),6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547;24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=O)C(C(F)(F)F)(F)F>[(-HF)/Oxidation(x2)]>C(=O)(C(F)(F)F)O 2:2 FTAL to TFA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1|Cyp1a1|Acadm|Acat1; Enzyme_Description: Enoyl-CoA Hydratase|CYP-P450|Acyl-CoA dehydrogenase|Thiolase
162396672,(Z)-2:2 FTUAL,C(=C(/C(F)(F)F)\F)\C=O,Oxidation(x2),6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(F)(F)F)\F)\C=O>[Oxidation(x2)]>C(=O)(C(F)(F)F)O (Z)-2:2 FTUAL to TFA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Acadm|Acat1; Enzyme_Description: CYP-P450|Acyl-CoA dehydrogenase|Thiolase
162396671,(E)-2:2 FTUAL,C(=C(\C(F)(F)F)/F)\C=O,Oxidation(x2),6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(\C(F)(F)F)/F)\C=O>[Oxidation(x2)]>C(=O)(C(F)(F)F)O (E)-2:2 FTUAL to TFA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Acadm|Acat1; Enzyme_Description: CYP-P450|Acyl-CoA dehydrogenase|Thiolase
11148047,2:2 FTCA,C(C(=O)O)C(C(F)(F)F)(F)F,(-HF),23116759,(Z)-2:2 FTUCA,C(=C(/C(F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(F)(F)F)(F)F>[(-HF)]>C(=C(/C(F)(F)F)\F)\C(=O)O 2:2 FTCA to (Z)-2:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
11148047,2:2 FTCA,C(C(=O)O)C(C(F)(F)F)(F)F,(-HF),162396678,(E)-2:2 FTUCA,C(=C(\C(F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(F)(F)F)(F)F>[(-HF)]>C(=C(\C(F)(F)F)/F)\C(=O)O 2:2 FTCA to (E)-2:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1; Enzyme_Description: Enoyl-CoA Hydratase
11148047,2:2 FTCA,C(C(=O)O)C(C(F)(F)F)(F)F,(-HF)/beta-Oxidation,6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,140547;24158;25041,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=O)O)C(C(F)(F)F)(F)F>[(-HF)/beta-Oxidation]>C(=O)(C(F)(F)F)O 2:2 FTCA to TFA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Echs1|Acadm|Acat1; Enzyme_Description: Enoyl-CoA Hydratase|Acyl-CoA dehydrogenase|Thiolase
108644,2:2 FTOH,C(CO)C(C(F)(F)F)(F)F,Oxidation/(-HF),162396672,(Z)-2:2 FTUAL,C(=C(/C(F)(F)F)\F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(CO)C(C(F)(F)F)(F)F>[Oxidation/(-HF)]>C(=C(/C(F)(F)F)\F)\C=O 2:2 FTOH to (Z)-2:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
108644,2:2 FTOH,C(CO)C(C(F)(F)F)(F)F,Oxidation/(-HF),162396671,(E)-2:2 FTUAL,C(=C(\C(F)(F)F)/F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(CO)C(C(F)(F)F)(F)F>[Oxidation/(-HF)]>C(=C(\C(F)(F)F)/F)\C=O 2:2 FTOH to (E)-2:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
108644,2:2 FTOH,C(CO)C(C(F)(F)F)(F)F,Oxidation(x2)/(-HF),23116759,(Z)-2:2 FTUCA,C(=C(/C(F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(CO)C(C(F)(F)F)(F)F>[Oxidation(x2)/(-HF)]>C(=C(/C(F)(F)F)\F)\C(=O)O 2:2 FTOH to (Z)-2:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
108644,2:2 FTOH,C(CO)C(C(F)(F)F)(F)F,Oxidation(x2)/(-HF),162396678,(E)-2:2 FTUCA,C(=C(\C(F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(CO)C(C(F)(F)F)(F)F>[Oxidation(x2)/(-HF)]>C(=C(\C(F)(F)F)/F)\C(=O)O 2:2 FTOH to (E)-2:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
108644,2:2 FTOH,C(CO)C(C(F)(F)F)(F)F,Oxidation(x3)/(-HF),6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,24296;140547,"Male Sprague-Dawley rat - blood, liver, kidneys",C(CO)C(C(F)(F)F)(F)F>[Oxidation(x3)/(-HF)]>C(=O)(C(F)(F)F)O 2:2 FTOH to TFA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat);GeneSymbol: Cyp1a1|Echs1; Enzyme_Description: CYP-P450|Enoyl-CoA Hydratase
57912253,FtTAoS,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,138394405,FtSOAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F FtTAoS to FtSOAoS,3,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,1,
138394405,FtSOAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,138394570,FtSO2AoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F FtSOAoS to FtSO2AoS,3,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,1,
138394570,FtSO2AoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Hydrolysis,139594731,FtSO2PA,C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Hydrolysis]>C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O FtSO2AoS to FtSO2PA,3,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,1,
57912253,FtTAoS,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Hydrolysis,15333596,FtTP,C(CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Hydrolysis]>C(CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O FtTAoS to FtTP,4+,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,1,
15333596,FtTP,C(CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Oxidation,138395016,FtSOPA,C(CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,C(CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Oxidation]>C(CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O FtTP to FtSOPA,3,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,1,
138395016,FtSOPA,C(CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Oxidation,139594731,FtSO2PA,C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,C(CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Oxidation]>C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O FtSOPA to FtSO2PA,4+,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,1,
138394405,FtSOAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Hydrolysis,138395016,FtSOPA,C(CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Hydrolysis]>C(CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O FtSOAoS to FtSOPA,3,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,1,
57912253,FtTAoS,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),138394570,FtSO2AoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F FtTAoS to FtSO2AoS,3,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,2,
57912253,FtTAoS,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2)/Hydrolysis,139594731,FtSO2PA,C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)/Hydrolysis]>C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O FtTAoS to FtSO2PA,3,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,3,
57912253,FtTAoS,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Hydrolysis/Oxidation,138395016,FtSOPA,C(CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Hydrolysis/Oxidation]>C(CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O FtTAoS to FtSOPA,3,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,2,
57912253,FtTAoS,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Hydrolysis/Oxidation(x2),139594731,FtSO2PA,C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,CC(C)(CS(=O)(=O)[O-])NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Hydrolysis/Oxidation(x2)]>C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O FtTAoS to FtSO2PA,4+,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,3,
138394405,FtSOAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation/Hydrolysis,139594731,FtSO2PA,C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation/Hydrolysis]>C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O FtSOAoS to FtSO2PA,4+,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,2,
15333596,FtTP,C(CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Oxidation(x2),139594731,FtSO2PA,C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.1021/acs.est.8b04028,"E. Houtz, M. Wang, J.-S. Park (2018) Environ. Sci. Technol., 52, 22, 13212-13221",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Wastewater treatment plant,C(CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Oxidation(x2)]>C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O FtTP to FtSO2PA,4+,"Shimadzu Nexera UHPLC, SciEx 5500 QTrap MS, Agilent Zorbax Extend-C18 column (2.1x50 mm, 1.8 um)",NA,2,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,(-OH),163201608,dehydroxy-TFHFESE,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[(-OH)]>[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F TFHFESE to dehydroxy-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,1,
163201608,dehydroxy-TFHFESE,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-CH2),163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-CH2)]>[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F dehydroxy-TFHFESE to dehydroxy-demethylene-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,1,
163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-HF),166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-HF)]>[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F dehydroxy-demethylene-TFHFESE to (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,1,
166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,Oxidative degradation,163198788,"(Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",F/C(=C(/F)\SCO)/O,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,"[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F>[Oxidative degradation]>F/C(=C(/F)\SCO)/O (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE to (Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",NA,Agilent 7890A GC-EI-MS,NA,1,
166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,CF2 Flake off,2759276,pentafluoroethanol,C(C(F)(F)F)(O)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F>[CF2 Flake off]>C(C(F)(F)F)(O)(F)F (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE to pentafluoroethanol,NA,Agilent 7890A GC-EI-MS,NA,1,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,(-OH)/(-CH2),163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[(-OH)/(-CH2)]>[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F TFHFESE to dehydroxy-demethylene-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,2,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,(-OH)/(-CH2)/(-HF),166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[(-OH)/(-CH2)/(-HF)]>[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F TFHFESE to (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,3,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,(-OH)/(-CH2)/(-HF)/Oxidative degradation,163198788,"(Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",F/C(=C(/F)\SCO)/O,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,"C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[(-OH)/(-CH2)/(-HF)/Oxidative degradation]>F/C(=C(/F)\SCO)/O TFHFESE to (Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",NA,Agilent 7890A GC-EI-MS,NA,4,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,(-OH)/(-CH2)/(-HF)/CF2 Flake off,2759276,pentafluoroethanol,C(C(F)(F)F)(O)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[(-OH)/(-CH2)/(-HF)/CF2 Flake off]>C(C(F)(F)F)(O)(F)F TFHFESE to pentafluoroethanol,NA,Agilent 7890A GC-EI-MS,NA,4,
163201608,dehydroxy-TFHFESE,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-CH2)/(-HF),166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-CH2)/(-HF)]>[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F dehydroxy-TFHFESE to (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,2,
163201608,dehydroxy-TFHFESE,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-CH2)/(-HF)/Oxidative degradation,163198788,"(Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",F/C(=C(/F)\SCO)/O,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,"[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-CH2)/(-HF)/Oxidative degradation]>F/C(=C(/F)\SCO)/O dehydroxy-TFHFESE to (Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",NA,Agilent 7890A GC-EI-MS,NA,3,
163201608,dehydroxy-TFHFESE,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-CH2)/(-HF)/CF2 Flake off,2759276,pentafluoroethanol,C(C(F)(F)F)(O)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-CH2)/(-HF)/CF2 Flake off]>C(C(F)(F)F)(O)(F)F dehydroxy-TFHFESE to pentafluoroethanol,NA,Agilent 7890A GC-EI-MS,NA,3,
163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-HF)/Oxidative degradation,163198788,"(Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",F/C(=C(/F)\SCO)/O,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,"[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-HF)/Oxidative degradation]>F/C(=C(/F)\SCO)/O dehydroxy-demethylene-TFHFESE to (Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",NA,Agilent 7890A GC-EI-MS,NA,2,
163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-HF)/CF2 Flake off,2759276,pentafluoroethanol,C(C(F)(F)F)(O)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV photolysis - water,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-HF)/CF2 Flake off]>C(C(F)(F)F)(O)(F)F dehydroxy-demethylene-TFHFESE to pentafluoroethanol,NA,Agilent 7890A GC-EI-MS,NA,2,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,Oxidative degradation,163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Ozonation - water,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[Oxidative degradation]>[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F TFHFESE to dehydroxy-demethylene-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,1,
163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-HF),166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Ozonation - water,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-HF)]>[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F dehydroxy-demethylene-TFHFESE to (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,1,
166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,CF2 Flake off,2759276,pentafluoroethanol,C(C(F)(F)F)(O)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Ozonation - water,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F>[CF2 Flake off]>C(C(F)(F)F)(O)(F)F (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE to pentafluoroethanol,NA,Agilent 7890A GC-EI-MS,NA,1,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,Oxidative degradation/(-HF),166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Ozonation - water,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[Oxidative degradation/(-HF)]>[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F TFHFESE to (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,2,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,Oxidative degradation/(-HF)/CF2 Flake off,2759276,pentafluoroethanol,C(C(F)(F)F)(O)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Ozonation - water,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[Oxidative degradation/(-HF)/CF2 Flake off]>C(C(F)(F)F)(O)(F)F TFHFESE to pentafluoroethanol,NA,Agilent 7890A GC-EI-MS,NA,3,
163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-HF)/CF2 Flake off,2759276,pentafluoroethanol,C(C(F)(F)F)(O)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Ozonation - water,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-HF)/CF2 Flake off]>C(C(F)(F)F)(O)(F)F dehydroxy-demethylene-TFHFESE to pentafluoroethanol,NA,Agilent 7890A GC-EI-MS,NA,2,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,(-OH),163201608,dehydroxy-TFHFESE,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[(-OH)]>[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F TFHFESE to dehydroxy-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,1,
163201608,dehydroxy-TFHFESE,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-CH2),163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-CH2)]>[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F dehydroxy-TFHFESE to dehydroxy-demethylene-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,1,
163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-HF),166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-HF)]>[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F dehydroxy-demethylene-TFHFESE to (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,1,
166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,Oxidative degradation,163198788,"(Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",F/C(=C(/F)\SCO)/O,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,"[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F>[Oxidative degradation]>F/C(=C(/F)\SCO)/O (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE to (Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",NA,Agilent 7890A GC-EI-MS,NA,1,
166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,CF2 Flake off,2759276,pentafluoroethanol,C(C(F)(F)F)(O)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F>[CF2 Flake off]>C(C(F)(F)F)(O)(F)F (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE to pentafluoroethanol,NA,Agilent 7890A GC-EI-MS,NA,1,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,(-OH)/(-CH2),163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[(-OH)/(-CH2)]>[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F TFHFESE to dehydroxy-demethylene-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,2,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,(-OH)/(-CH2)/(-HF),166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[(-OH)/(-CH2)/(-HF)]>[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F TFHFESE to (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,3,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,(-OH)/(-CH2)/(-HF)/Oxidative degradation,163198788,"(Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",F/C(=C(/F)\SCO)/O,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,"C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[(-OH)/(-CH2)/(-HF)/Oxidative degradation]>F/C(=C(/F)\SCO)/O TFHFESE to (Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",NA,Agilent 7890A GC-EI-MS,NA,4,
121432785,TFHFESE,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O,(-OH)/(-CH2)/(-HF)/CF2 Flake off,2759276,pentafluoroethanol,C(C(F)(F)F)(O)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,C(CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)O>[(-OH)/(-CH2)/(-HF)/CF2 Flake off]>C(C(F)(F)F)(O)(F)F TFHFESE to pentafluoroethanol,NA,Agilent 7890A GC-EI-MS,NA,4,
163201608,dehydroxy-TFHFESE,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-CH2)/(-HF),166001338,(Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-CH2)/(-HF)]>[CH2]S/C(=C(/OC(C(C(F)(F)F)(F)F)(F)F)\F)/F dehydroxy-TFHFESE to (Z)-dehydroxy-demethylene-dehydrofluoro-TFHFESE,NA,Agilent 7890A GC-EI-MS,NA,2,
163201608,dehydroxy-TFHFESE,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-CH2)/(-HF)/Oxidative degradation,163198788,"(Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",F/C(=C(/F)\SCO)/O,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,"[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-CH2)/(-HF)/Oxidative degradation]>F/C(=C(/F)\SCO)/O dehydroxy-TFHFESE to (Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",NA,Agilent 7890A GC-EI-MS,NA,3,
163201608,dehydroxy-TFHFESE,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-CH2)/(-HF)/CF2 Flake off,2759276,pentafluoroethanol,C(C(F)(F)F)(O)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,[CH2]CSC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-CH2)/(-HF)/CF2 Flake off]>C(C(F)(F)F)(O)(F)F dehydroxy-TFHFESE to pentafluoroethanol,NA,Agilent 7890A GC-EI-MS,NA,3,
163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-HF)/Oxidative degradation,163198788,"(Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",F/C(=C(/F)\SCO)/O,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,"[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-HF)/Oxidative degradation]>F/C(=C(/F)\SCO)/O dehydroxy-demethylene-TFHFESE to (Z)-1,2-difluoro-2-(hydroxymethylsulfanyl)ethenol",NA,Agilent 7890A GC-EI-MS,NA,2,
163201607,dehydroxy-demethylene-TFHFESE,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,(-HF)/CF2 Flake off,2759276,pentafluoroethanol,C(C(F)(F)F)(O)(F)F,10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.1016/j.jwpe.2020.101745,"S Barisci, R Suri (2021) Journal of Water Process Engineering, 39:101745",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Solar irradiation - water,[CH2]SC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>[(-HF)/CF2 Flake off]>C(C(F)(F)F)(O)(F)F dehydroxy-demethylene-TFHFESE to pentafluoroethanol,NA,Agilent 7890A GC-EI-MS,NA,2,
91590,Irgarol,CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC,hydroxylation,166637318,(hydroxy-tert-butyl)-irgarol,C(O)C(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC,10.1021/es5002105,"EL Schymanski et al (2014) Environ Sci Technol 48:4, 2097-2098",10.1021/es5002105,"EL Schymanski et al (2014) Environ Sci Technol 48:4, 2097-2098",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC>[hydroxylation]>C(O)C(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC,2b,Orbitrap,NA,1,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3),15579283,PFOAAm,CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)]>CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAmS to PFOAAm,2,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
15579283,PFOAAm,CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3),53722673,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide",CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)]>CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAm to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide",3,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
53722673,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide",CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3),3021063,"N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)]>C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide to N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",4,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
3021063,"N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide to 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",2,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Decarboxylation/Oxidation(x4)/(-CH3COOH)/(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Decarboxylation/Oxidation(x4)/(-CH3COOH)/(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid to PFOA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,6,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x2,53722673,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide",CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x2]>CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAmS to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide",3,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x3,3021063,"N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x3]>C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAmS to N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",4,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x3/Oxidation,163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x3/Oxidation]>O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAmS to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x3/Oxidation(x2),163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x3/Oxidation(x2)]>O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAmS to 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",2,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,5,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x3/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x3/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFOAAmS to PFOA,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,11,
15579283,PFOAAm,CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x2,3021063,"N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x2]>C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAm to N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",4,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
15579283,PFOAAm,CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x2/Oxidation,163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x2/Oxidation]>O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAm to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
15579283,PFOAAm,CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x2/Oxidation(x2),163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x2/Oxidation(x2)]>O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAm to 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",2,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
15579283,PFOAAm,CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x2/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,CN(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x2/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFOAAm to PFOA,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,10,
53722673,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide",CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)/Oxidation,163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)/Oxidation]>O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
53722673,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide",CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)/Oxidation(x2),163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)/Oxidation(x2)]>O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide to 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",2,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
53722673,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide",CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide to PFOA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,9,
3021063,"N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide to 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",2,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
3021063,"N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CN)CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O N-(3-Aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide to PFOA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,8,
163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/Decarboxylation/(-CH3COOH)/(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide to PFOA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,7,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAmS to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide to 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",2,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Decarboxylation,71325636,"N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Decarboxylation]>CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid to N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
71325636,"N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,12040286,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
12040286,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,163198790,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
163198790,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,54022570,"2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide to 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
54022570,"2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3COOH),67919,Perfluorooctanamide,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3COOH)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid to Perfluorooctanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
67919,Perfluorooctanamide,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N,(-NH2)/Oxidation,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N>[(-NH2)/Oxidation]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O Perfluorooctanamide to PFOA,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAmS to 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",2,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2)/Decarboxylation,71325636,"N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)/Decarboxylation]>CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAmS to N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3)/Decarboxylation,12040286,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)/Decarboxylation]>C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAmS to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4)/Decarboxylation,163198790,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)/Decarboxylation]>O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAmS to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,5,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/Decarboxylation,54022570,"2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/Decarboxylation]>C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOAAmS to 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,6,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/Decarboxylation/(-CH3COOH),67919,Perfluorooctanamide,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/Decarboxylation/(-CH3COOH)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N PFOAAmS to Perfluorooctanamide,prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,7,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFOAAmS to PFOA,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,8,
163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation/Decarboxylation,71325636,"N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation/Decarboxylation]>CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide to N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2)/Decarboxylation,12040286,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)/Decarboxylation]>C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3)/Decarboxylation,163198790,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)/Decarboxylation]>O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4)/Decarboxylation,54022570,"2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)/Decarboxylation]>C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide to 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,5,
163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4)/Decarboxylation/(-CH3COOH),67919,Perfluorooctanamide,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)/Decarboxylation/(-CH3COOH)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide to Perfluorooctanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,6,
163198785,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide",O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/Decarboxylation/(-CH3COOH)/(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-oxopropyl)octanamide to PFOA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,7,
163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Decarboxylation/Oxidation,12040286,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Decarboxylation/Oxidation]>C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Decarboxylation/Oxidation(x2),163198790,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Decarboxylation/Oxidation(x2)]>O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Decarboxylation/Oxidation(x3),54022570,"2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Decarboxylation/Oxidation(x3)]>C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid to 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Decarboxylation/Oxidation(x3)/(-CH3COOH),67919,Perfluorooctanamide,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Decarboxylation/Oxidation(x3)/(-CH3COOH)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid to Perfluorooctanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,5,
163198791,"3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid",O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Decarboxylation/Oxidation(x4)/(-CH3COOH)/(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=C(O)CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Decarboxylation/Oxidation(x4)/(-CH3COOH)/(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)propanoic acid to PFOA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,6,
71325636,"N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),163198790,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
71325636,"N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),54022570,"2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide to 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
71325636,"N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3)/(-CH3COOH),67919,Perfluorooctanamide,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)/(-CH3COOH)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide to Perfluorooctanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
71325636,"N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide",CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4)/(-CH3COOH)/(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)/(-CH3COOH)/(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide to PFOA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,5,
12040286,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),54022570,"2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide to 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
12040286,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2)/(-CH3COOH),67919,Perfluorooctanamide,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)/(-CH3COOH)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide to Perfluorooctanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
12040286,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide",C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3)/(-CH3COOH)(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CO)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)/(-CH3COOH)(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-hydroxyethyl)octanamide to PFOA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
163198790,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation/(-CH3COOH),67919,Perfluorooctanamide,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation/(-CH3COOH)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide to Perfluorooctanamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
163198790,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide",O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2)/(-CH3COOH)/(-NH2),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"O=CCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)/(-CH3COOH)/(-NH2)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-oxoethyl)octanamide to PFOA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
54022570,"2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid",C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3COOH),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C(=O)O)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3COOH)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)acetic acid to PFOA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
15579285,PFOAAmS,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Hydrolysis(-C6H17N2+),9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Hydrolysis(-C6H17N2+)]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFOAAmS to PFOA,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3),83421,PFOSAm ,CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)]>CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAmS to PFOSAm ,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
83421,PFOSAm ,CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3),88708330,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)]>CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAm  to 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",4,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
88708330,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3),20436299,"N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)]>C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide to N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",4,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
20436299,"N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide to 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide to 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",3,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Decarboxylation/Oxidation(x3)/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Decarboxylation/Oxidation(x3)/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid to FOSA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,5,
69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Decarboxylation/Oxidation(x4)/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Decarboxylation/Oxidation(x4)/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSA to PFOS,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,6,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x2,88708330,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x2]>CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAmS to 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",4,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x3,20436299,"N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x3]>C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAmS to N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",4,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x3/Oxidation,163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x3/Oxidation]>C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAmS to 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x3/Oxidation(x2),54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x3/Oxidation(x2)]>C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O PFOSAmS to 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",3,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,5,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x3/Oxidation(x5)/Decarboxylation/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x3/Oxidation(x5)/Decarboxylation/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F PFOSAmS to FOSA,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,10,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x3/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x3/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F PFOSAmS to PFOS,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,11,
83421,PFOSAm ,CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x2,20436299,"N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x2]>C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAm  to N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",4,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
83421,PFOSAm ,CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x2/Oxidation,163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x2/Oxidation]>C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAm  to 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
83421,PFOSAm ,CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x2/Oxidation(x2),54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x2/Oxidation(x2)]>C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O PFOSAm  to 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",3,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
83421,PFOSAm ,CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x2/Oxidation(x5)/Decarboxylation/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x2/Oxidation(x5)/Decarboxylation/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F PFOSAm  to FOSA,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,9,
83421,PFOSAm ,CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)x2/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)x2/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F PFOSAm  to PFOS,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,10,
88708330,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)/Oxidation,163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)/Oxidation]>C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide to 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
88708330,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)/Oxidation(x2),54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)/Oxidation(x2)]>C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide to 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",3,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
88708330,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)/Oxidation(x5)/Decarboxylation/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)/Oxidation(x5)/Decarboxylation/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide to FOSA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,8,
88708330,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3)/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CNCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3)/Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide to PFOS",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,9,
20436299,"N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide to 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",3,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
20436299,"N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/Decarboxylation/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/Decarboxylation/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide to FOSA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,7,
20436299,"N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CN)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide to PFOS",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,8,
163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4)/Decarboxylation/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)/Decarboxylation/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide to FOSA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,6,
163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/Decarboxylation/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide to PFOS",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,7,
54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Oxidation(x4)/Decarboxylation/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Oxidation(x4)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid to PFOS",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,6,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAmS to 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide to 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",3,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Decarboxylation,77797,EtFOSA,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Decarboxylation]>CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid to EtFOSA",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
77797,EtFOSA,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,14496522,FOSE ,C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F EtFOSA to FOSE ,prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
14496522,FOSE ,C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,101895126,"N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F FOSE  to N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
101895126,"N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide to FOSAA",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSAA to FOSA,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,(-NH2)/Oxidation,74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[(-NH2)/Oxidation]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSA to PFOS,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O PFOSAmS to 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",3,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2)/Decarboxylation,77797,EtFOSA,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)/Decarboxylation]>CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAmS to EtFOSA,prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3)/Decarboxylation,14496522,FOSE ,C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)/Decarboxylation]>C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAmS to FOSE ,prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4)/Decarboxylation,101895126,"N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)/Decarboxylation]>C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAmS to N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,5,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/Decarboxylation,10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/Decarboxylation]>C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOSAmS to FOSAA,prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,6,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/Decarboxylation/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/Decarboxylation/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F PFOSAmS to FOSA,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,7,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F PFOSAmS to PFOS,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,8,
163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation/Decarboxylation,77797,EtFOSA,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation/Decarboxylation]>CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide to EtFOSA",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2)/Decarboxylation,14496522,FOSE ,C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)/Decarboxylation]>C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide to FOSE ",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3)/Decarboxylation,101895126,"N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)/Decarboxylation]>C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide to N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4)/Decarboxylation,10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)/Decarboxylation]>C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide to FOSAA",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,5,
163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4)/Decarboxylation/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)/Decarboxylation/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide to FOSA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,6,
163198784,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide",C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/Decarboxylation/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/Decarboxylation/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(3-oxopropyl)octane-1-sulfonamide to PFOS",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,7,
54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Decarboxylation/Oxidation,14496522,FOSE ,C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Decarboxylation/Oxidation]>C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid to FOSE ",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Decarboxylation/Oxidation(x2),101895126,"N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Decarboxylation/Oxidation(x2)]>C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid to N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Decarboxylation/Oxidation(x3),10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Decarboxylation/Oxidation(x3)]>C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid to FOSAA",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Decarboxylation/Oxidation(x3)/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Decarboxylation/Oxidation(x3)/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid to FOSA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,5,
54479698,"3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid",C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Decarboxylation/Oxidation(x4)/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Decarboxylation/Oxidation(x4)/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid to PFOS",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,6,
77797,EtFOSA,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),101895126,"N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F EtFOSA to N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
77797,EtFOSA,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F EtFOSA to FOSAA,prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
77797,EtFOSA,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3)/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F EtFOSA to FOSA,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
77797,EtFOSA,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4)/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F EtFOSA to PFOS,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,5,
14496522,FOSE ,C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F FOSE  to FOSAA,prediction of CATALOGIC,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
14496522,FOSE ,C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2)/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSE  to FOSA,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
14496522,FOSE ,C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3)/(-CH3COOH)(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C(CO)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)/(-CH3COOH)(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSE  to PFOS,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,4,
101895126,"N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation/(-CH3COOH),69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation/(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide to FOSA",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
101895126,"N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2)/(-CH3COOH)/(-NH2),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,"C(C=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)/(-CH3COOH)/(-NH2)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F N-(2-Oxoethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide to PFOS",1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,3,
10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,(-CH3COOH),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[(-CH3COOH)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSAA to PFOS,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,2,
84097,PFOSAmS,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Hydrolysis(-C6H17N2+),74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.1021/acs.est.6b00140,"S Mejia-Avendano, SV Duy, S Sauve, J Liu (2016) Environ. Sci. Technol. 50:18, 9923-9932",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil microcosms,C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Hydrolysis(-C6H17N2+)]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F PFOSAmS to PFOS,1,"Shimadzu Nexera UHPLC, AB Sciex 5500 QTrap mass spectrometer:  Ascentis Express F5 (method I), Kinetex C18 (method II) ",NA,1,
89927646,6:2 FTAA,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,163408214,6:2 FTAA Degredation Product 1,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)NCCCN(C)CO,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)NCCCN(C)CO 6:2 FTAA to 6:2 FTAA Degredation Product 1,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
163408214,6:2 FTAA Degredation Product 1,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)NCCCN(C)CO,Oxidative N-demethylation,102598504,6:2 fluorotelomer sulfonamido propyl methyl amine,CNCCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)NCCCN(C)CO>[Oxidative N-demethylation]>CNCCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA Degredation Product 1 to 6:2 fluorotelomer sulfonamido propyl methyl amine,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
102598504,6:2 fluorotelomer sulfonamido propyl methyl amine,CNCCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidative N-demethylation,49869204,6:2 fluorotelomer sulfonamido propyl amine,C(CN)CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CNCCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidative N-demethylation]>C(CN)CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 fluorotelomer sulfonamido propyl methyl amine to 6:2 fluorotelomer sulfonamido propyl amine,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
49869204,6:2 fluorotelomer sulfonamido propyl amine,C(CN)CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidative N-demethylation,11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CN)CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidative N-demethylation]>C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 fluorotelomer sulfonamido propyl amine to 6:2 FTSAm,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
89927646,6:2 FTAA,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation+Oxidative N-demethylation,102598504,6:2 fluorotelomer sulfonamido propyl methyl amine,CNCCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation+Oxidative N-demethylation]>CNCCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA to 6:2 fluorotelomer sulfonamido propyl methyl amine,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
89927646,6:2 FTAA,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation+Oxidative N-demethylation(x2),49869204,6:2 fluorotelomer sulfonamido propyl amine,C(CN)CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation+Oxidative N-demethylation(x2)]>C(CN)CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA to 6:2 fluorotelomer sulfonamido propyl amine,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
89927646,6:2 FTAA,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation+Oxidative N-demethylation(x3),11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation+Oxidative N-demethylation(x3)]>C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA to 6:2 FTSAm,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
163408214,6:2 FTAA Degredation Product 1,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)NCCCN(C)CO,Oxidative N-demethylation(x2),49869204,6:2 fluorotelomer sulfonamido propyl amine,C(CN)CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)NCCCN(C)CO>[Oxidative N-demethylation(x2)]>C(CN)CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA Degredation Product 1 to 6:2 fluorotelomer sulfonamido propyl amine,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
163408214,6:2 FTAA Degredation Product 1,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)NCCCN(C)CO,Oxidative N-demethylation(x3),11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)NCCCN(C)CO>[Oxidative N-demethylation(x3)]>C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA Degredation Product 1 to 6:2 FTSAm,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
102598504,6:2 fluorotelomer sulfonamido propyl methyl amine,CNCCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidative N-demethylation(x2),11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CNCCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidative N-demethylation(x2)]>C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 fluorotelomer sulfonamido propyl methyl amine to 6:2 FTSAm,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
89927646,6:2 FTAA,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidative N-dealkylation,11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidative N-dealkylation]>C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA to 6:2 FTSAm,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
89927646,6:2 FTAA,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,163408259,6:2 FTAA Degredation Product 4,OCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>OCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 FTAA to 6:2 FTAA Degredation Product 4,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
163408259,6:2 FTAA Degredation Product 4,OCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,163324818,6:2 Fluorotelomer sulfonamido propionaldehyde,C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C=O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,OCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C=O 6:2 FTAA Degredation Product 4 to 6:2 Fluorotelomer sulfonamido propionaldehyde,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
163324818,6:2 Fluorotelomer sulfonamido propionaldehyde,C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C=O,Oxidation,163324817,6:2 FTAA Degredation Product 5,C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C=O>[Oxidation]>C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 Fluorotelomer sulfonamido propionaldehyde to 6:2 FTAA Degredation Product 5,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
163324817,6:2 FTAA Degredation Product 5,C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Oxidative N-dealkylation,11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Oxidative N-dealkylation]>C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA Degredation Product 5 to 6:2 FTSAm,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
89927646,6:2 FTAA,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),163324818,6:2 Fluorotelomer sulfonamido propionaldehyde,C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C=O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C=O 6:2 FTAA to 6:2 Fluorotelomer sulfonamido propionaldehyde,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
89927646,6:2 FTAA,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),163324817,6:2 FTAA Degredation Product 5,C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTAA to 6:2 FTAA Degredation Product 5,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
89927646,6:2 FTAA,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3)+Oxidative N-dealkylation,11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)+Oxidative N-dealkylation]>C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA to 6:2 FTSAm,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
163408259,6:2 FTAA Degredation Product 4,OCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2),163324817,6:2 FTAA Degredation Product 5,C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,OCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)]>C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTAA Degredation Product 4 to 6:2 FTAA Degredation Product 5,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
163408259,6:2 FTAA Degredation Product 4,OCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2)+Oxidative N-dealkylation,11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,OCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)+Oxidative N-dealkylation]>C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA Degredation Product 4 to 6:2 FTSAm,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
163324818,6:2 Fluorotelomer sulfonamido propionaldehyde,C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C=O,Oxidation+Oxidative N-dealkylation,11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C=O>[Oxidation+Oxidative N-dealkylation]>C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 Fluorotelomer sulfonamido propionaldehyde to 6:2 FTSAm,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
118691,6:2 FTAB,C[N+](C)(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-],Oxidative N-dealkylation,11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C[N+](C)(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-]>[Oxidative N-dealkylation]>C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAB to 6:2 FTSAm,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
89927646,6:2 FTAA,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidative N-dealkylation,20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidative N-dealkylation]>C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA to 6:2 FTSA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
118691,6:2 FTAB,C[N+](C)(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-],Oxidative N-dealkylation,69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C[N+](C)(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-]>[Oxidative N-dealkylation]>C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAB to 6:2 FTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
89927646,6:2 FTAA,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidative N-dealkylation,69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidative N-dealkylation]>C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAA to 6:2 FTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTSAm to 6:2 FTSA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTSAm to 6:2 FTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTSA to 6:2 FTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTOH to 6:2 FTAL,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAL to 6:2 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O 6:2 FTAL to 6:2 FTUAL,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,4086645,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTCA to PFHpA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O 6:2 FTCA to 6:2 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,Oxidation,85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O>[Oxidation]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O 6:2 FTUAL to 6:2 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,15859812,5:2 ketone,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTUCA to 5:2 ketone,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTUCA to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
15859812,5:2 ketone,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,18994450,5:2 sFTOH,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 5:2 ketone to 5:2 sFTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
18994450,5:2 sFTOH,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Oxidation,22182348,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Oxidation]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 5:2 sFTOH to PFHxA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
18994450,5:2 sFTOH,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 5:2 sFTOH to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Oxidation,101567675,5:3 FTUCA,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Oxidation]>C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O 5:3 FTCA to 5:3 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
101567675,5:3 FTUCA,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,Oxidation,14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O>[Oxidation]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 5:3 FTUCA to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
101567675,5:3 FTUCA,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,Oxidation/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O>[Oxidation/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 5:3 FTUCA to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
101567675,5:3 FTUCA,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,Oxidation/-C2F4,4342798,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O>[Oxidation/-C2F4]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-] 5:3 FTUCA to PFBA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,1,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTSAm to 6:2 FTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTSAm to 6:2 FTAL,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4),11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)]>C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTSAm to 6:2 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4),85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O 6:2 FTSAm to 6:2 FTUAL,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5),4086645,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTSAm to PFHpA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5),85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O 6:2 FTSAm to 6:2 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6),15859812,5:2 ketone,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)]>CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTSAm to 5:2 ketone,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,6,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTSAm to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,6,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x7),18994450,5:2 sFTOH,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x7)]>CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTSAm to 5:2 sFTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,7,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x8),22182348,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x8)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTSAm to PFHxA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,8,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x8)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x8)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTSAm to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,8,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x7),101567675,5:3 FTUCA,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x7)]>C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O 6:2 FTSAm to 5:3 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,7,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x7),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x7)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTSAm to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,7,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x8)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x8)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTSAm to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,9,
11669093,6:2 FTSAm,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x8)/-C2F4,4342798,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x8)/-C2F4]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-] 6:2 FTSAm to PFBA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,9,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTSA to 6:2 FTAL,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTSA to 6:2 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O 6:2 FTSA to 6:2 FTUAL,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4),4086645,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTSA to PFHpA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4),85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O 6:2 FTSA to 6:2 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5),15859812,5:2 ketone,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)]>CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTSA to 5:2 ketone,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTSA to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6),18994450,5:2 sFTOH,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)]>CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTSA to 5:2 sFTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,6,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x7),22182348,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x7)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTSA to PFHxA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,7,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTSA to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,7,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6),101567675,5:3 FTUCA,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)]>C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O 6:2 FTSA to 5:3 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,6,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTSA to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,6,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x7)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x7)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTSA to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,8,
20734544,6:2 FTSA,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x7)/-C2F4,4342798,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CS(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x7)/-C2F4]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-] 6:2 FTSA to PFBA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,8,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTOH to 6:2 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O 6:2 FTOH to 6:2 FTUAL,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),4086645,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTOH to PFHpA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O 6:2 FTOH to 6:2 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4),15859812,5:2 ketone,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)]>CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTOH to 5:2 ketone,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTOH to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5),18994450,5:2 sFTOH,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)]>CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTOH to 5:2 sFTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6),22182348,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTOH to PFHxA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,6,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x7)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x7)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTOH to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,7,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5),101567675,5:3 FTUCA,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)]>C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O 6:2 FTOH to 5:3 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTOH to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTOH to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,7,
69537,6:2 FTOH,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x6)/-C2F4,4342798,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x6)/-C2F4]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-] 6:2 FTOH to PFBA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,7,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),4086645,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTAL to PFHpA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O 6:2 FTAL to 6:2 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),15859812,5:2 ketone,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTAL to 5:2 ketone,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTAL to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4),18994450,5:2 sFTOH,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)]>CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTAL to 5:2 sFTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5),22182348,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTAL to PFHxA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTAL to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,6,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4),101567675,5:3 FTUCA,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)]>C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O 6:2 FTAL to 5:3 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTAL to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTAL to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,6,
2776269,6:2 FTAL,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x5)/-C2F4,4342798,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x5)/-C2F4]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-] 6:2 FTAL to PFBA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,6,
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),15859812,5:2 ketone,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTCA to 5:2 ketone,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTCA to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),18994450,5:2 sFTOH,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTCA to 5:2 sFTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4),22182348,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTCA to PFHxA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTCA to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),101567675,5:3 FTUCA,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O 6:2 FTCA to 5:3 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x3),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x3)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTCA to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTCA to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
11783764,6:2 FTCA,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x4)/-C2F4,4342798,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x4)/-C2F4]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-] 6:2 FTCA to PFBA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,Oxidation(x2),15859812,5:2 ketone,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O>[Oxidation(x2)]>CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FTUAL to 5:2 ketone,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,Oxidation(x2),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O>[Oxidation(x2)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTUAL to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,Oxidation(x3),18994450,5:2 sFTOH,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O>[Oxidation(x3)]>CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTUAL to 5:2 sFTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,Oxidation(x4),22182348,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O>[Oxidation(x4)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTUAL to PFHxA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,Oxidation(x3)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O>[Oxidation(x3)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTUAL to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,Oxidation(x3),101567675,5:3 FTUCA,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O>[Oxidation(x3)]>C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O 6:2 FTUAL to 5:3 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,Oxidation(x3),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O>[Oxidation(x3)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTUAL to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,Oxidation(x4)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O>[Oxidation(x4)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTUAL to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
85649173,6:2 FTUAL,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,Oxidation(x4)/-C2F4,4342798,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O>[Oxidation(x4)/-C2F4]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-] 6:2 FTUAL to PFBA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,5,
85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation(x2),18994450,5:2 sFTOH,CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation(x2)]>CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTUCA to 5:2 sFTOH,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation(x3),22182348,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation(x3)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTUCA to PFHxA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation(x2)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation(x2)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTUCA to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation(x2),101567675,5:3 FTUCA,C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation(x2)]>C(=C/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O 6:2 FTUCA to 5:3 FTUCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation(x2),14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation(x2)]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FTUCA to 5:3 FTCA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation(x3)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation(x3)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 6:2 FTUCA to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
85976247,6:2 FTUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation(x3)/-C2F4,4342798,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation(x3)/-C2F4]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-] 6:2 FTUCA to PFBA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,4,
15859812,5:2 ketone,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation(x2),22182348,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation(x2)]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] 5:2 ketone to PFHxA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
15859812,5:2 ketone,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 5:2 ketone to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,2,
14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Oxidation(x2)/-CF2,5111819,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Oxidation(x2)/-CF2]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-] 5:3 FTCA to PFPeA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,Oxidation(x2)/-C2F4,4342798,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-],10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.1002/etc.3750,"LA D'Agostino and SA Mabury (2017) Environ Toxicol Chem 36:8, 2012-2021",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP sludge,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O>[Oxidation(x2)/-C2F4]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-] 5:3 FTCA to PFBA,NA,"AB/Sciex QStar XL qTOF-MS, ESI+/-",NA,3,
57709734,4:2 FtTAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Oxidation,139597752,4:2 FtSOAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F 4:2 FtTAoS to 4:2 FtSOAoS,NA,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,reaction occurs both biologically and abiotically. Biotic reaction either by Rhodococcus JVH1 species (TaxonomyID: 745408 | details DOI: 10.1128/AEM.70.3.1487-1493.2004) or Gordona spp (TaxonomyID: 84139| details DOI: 10.1128/AEM.64.6.2327-2331.1998)
139597752,4:2 FtSOAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Oxidation,139596029,4:2 FtSO2AoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F 4:2 FtSOAoS to 4:2 FtSO2AoS,NA,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
139596029,4:2 FtSO2AoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Oxidation/-(C7H15NO4S),20734543,4:2 FtS ,C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Oxidation/-(C7H15NO4S)]>C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F 4:2 FtSO2AoS to 4:2 FtS ,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
20734543,4:2 FtS ,C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Oxidation,85976247,"3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluorooct-2-enoic acid",C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O 4:2 FtS  to 3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluorooct-2-enoic acid",NA,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
85976247,"3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluorooct-2-enoic acid",C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,14632790,5:3 FTCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluorooct-2-enoic acid to 5:3 FTCA",NA,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
85976247,"3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluorooct-2-enoic acid",C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O 3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluorooct-2-enoic acid to PFBA",1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
57257889,6:2 FtTAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,138394405,6:2 FtSOAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FtTAoS to 6:2 FtSOAoS,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,reaction occurs both biologically and abiotically. Biotic reaction either by Rhodococcus JVH1 species (TaxonomyID: 745408 | details DOI: 10.1128/AEM.70.3.1487-1493.2004) or Gordona spp (TaxonomyID: 84139| details DOI: 10.1128/AEM.64.6.2327-2331.1998)
138394405,6:2 FtSOAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,138394570,6:2 FtSO2AoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FtSOAoS to 6:2 FtSO2AoS,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
138394570,6:2 FtSO2AoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation/-(C7H15NO4S),119688,6:2 FtS,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation/-(C7H15NO4S)]>C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 FtSO2AoS to 6:2 FtS,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
119688,6:2 FtS,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,85976247,6:2 FtUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O 6:2 FtS to 6:2 FtUCA,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
85976247,6:2 FtUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,14632790,5:3 FtCA,C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 6:2 FtUCA to 5:3 FtCA,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
85976247,6:2 FtUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O 6:2 FtUCA to PFPeA,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
85976247,6:2 FtUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FtUCA to PFHxA,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
85976247,6:2 FtUCA,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O 6:2 FtUCA to PFBA,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
15936166,8:2 FtTAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,138394414,8:2 FtSOAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 8:2 FtTAoS to 8:2 FtSOAoS,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,reaction occurs both biologically and abiotically. Biotic reaction either by Rhodococcus JVH1 species (TaxonomyID: 745408 | details DOI: 10.1128/AEM.70.3.1487-1493.2004) or Gordona spp (TaxonomyID: 84139| details DOI: 10.1128/AEM.64.6.2327-2331.1998)
138394414,8:2 FtSOAoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,139594692,8:2 FtSO2AoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 8:2 FtSOAoS to 8:2 FtSO2AoS,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
139594692,8:2 FtSO2AoS,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation/-(C7H15NO4S),3016044,8:2 FtS,C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation/-(C7H15NO4S)]>C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 8:2 FtSO2AoS to 8:2 FtS,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
3016044,8:2 FtS,C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,71404795,8:2 FtUCA,C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O 8:2 FtS to 8:2 FtUCA,NA,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
71404795,8:2 FtUCA,C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,2783376,7:3 FtCA,C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O 8:2 FtUCA to 7:3 FtCA,NA,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
71404795,8:2 FtUCA,C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 8:2 FtUCA to PFHpA,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
71404795,8:2 FtUCA,C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 8:2 FtUCA to PFOA,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
71404795,8:2 FtUCA,C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O,Oxidation,67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.1021/acs.est.5b01219,"KC Harding-Marjanovic et al. (2015) Environ Sci Technol 49:13, 7666-7674",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O>[Oxidation]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 8:2 FtUCA to PFHxA,1,"UPLC BEH C18, Agilent 6410 LC-MS/MS",NA,1,
91497,Galaxolide,CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C,Metabolism,69131857,Galaxolidone,CC1COC(=O)C2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C,10.1021/es9038243,"TG Poulsen et al (2010) Environ Sci Technol 44:13, 5086-5091",CHEBI:83519,https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83519,10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,marine,CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C>>CC1COC(=O)C2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C,NA,NA,NA,1,
156620404,6:2/6:2 FTMAP,OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Photocatalytic oxidation, Microbial/abiotic transformation",168509892,6:2/6:2 FTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1 6:2/6:2 FTMAP to 6:2/6:2 FTMAP sulfoxide,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 2.7 um) + Agilent 6550 QTOF with negative ESI,NA,,
168509892,6:2/6:2 FTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",168509882,6:2/6:2 FTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1 6:2/6:2 FTMAP sulfoxide to 6:2/6:2 FTMAP sulfone,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 2.7 um) + Agilent 6550 QTOF with negative ESI,NA,,
168509882,6:2/6:2 FTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",168509893,6:2/6:2 FTMAP sulfoxide-sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1 6:2/6:2 FTMAP sulfone to 6:2/6:2 FTMAP sulfoxide-sulfone,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 2.7 um) + Agilent 6550 QTOF with negative ESI,NA,,
168509893,6:2/6:2 FTMAP sulfoxide-sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",168509884,6:2 monoFTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1 6:2/6:2 FTMAP sulfoxide-sulfone to 6:2 monoFTMAP sulfoxide,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509893,6:2/6:2 FTMAP sulfoxide-sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",168509895,6:2 monoFTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1 6:2/6:2 FTMAP sulfoxide-sulfone to 6:2 monoFTMAP sulfone,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509893,6:2/6:2 FTMAP sulfoxide-sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",119688,6:2 FTSA,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2/6:2 FTMAP sulfoxide-sulfone to 6:2 FTSA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509884,6:2 monoFTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",119688,6:2 FTSA,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1>>C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 monoFTMAP sulfoxide to 6:2 FTSA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509895,6:2 monoFTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",119688,6:2 FTSA,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1>>C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2 monoFTMAP sulfone to 6:2 FTSA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
119688,6:2 FTSA,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"Photocatalytic oxidation, Microbial/abiotic transformation",67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.scitotenv.2023.164907,"Bugsel B, Schussler M, Zweigle J, Schmitt M, Zwiener C (2023) Photocatalytical transformation of fluorotelomer- and perfluorosulfonamide-based PFAS on mineral surfaces and soils in aqueous suspensions. Sci Total Environ 894:164907",10.1016/j.scitotenv.2023.164907,"Bugsel B, Schussler M, Zweigle J, Schmitt M, Zwiener C (2023) Photocatalytical transformation of fluorotelomer- and perfluorosulfonamide-based PFAS on mineral surfaces and soils in aqueous suspensions. Sci Total Environ 894:164907",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 FTSA to PFHxA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
156620404,6:2/6:2 FTMAP,OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Photocatalytic oxidation, Microbial/abiotic transformation",168509882,6:2/6:2 FTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1 6:2/6:2 FTMAP to 6:2/6:2 FTMAP sulfone,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 2.7 um) + Agilent 6550 QTOF with negative ESI,NA,,
156620404,6:2/6:2 FTMAP,OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Photocatalytic oxidation, Microbial/abiotic transformation",168509893,6:2/6:2 FTMAP sulfoxide-sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1 6:2/6:2 FTMAP to 6:2/6:2 FTMAP sulfoxide-sulfone,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 2.7 um) + Agilent 6550 QTOF with negative ESI,NA,,
156620404,6:2/6:2 FTMAP,OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Photocatalytic oxidation, Microbial/abiotic transformation",168509884,6:2 monoFTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1,10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper,OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1 6:2/6:2 FTMAP to 6:2 monoFTMAP sulfoxide,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um / 2.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
156620404,6:2/6:2 FTMAP,OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Photocatalytic oxidation, Microbial/abiotic transformation",168509895,6:2 monoFTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1,10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper,OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1 6:2/6:2 FTMAP to 6:2 monoFTMAP sulfone,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um / 2.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
156620404,6:2/6:2 FTMAP,OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Photocatalytic oxidation, Microbial/abiotic transformation",119688,6:2 FTSA,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.scitotenv.2023.164907,"Bugsel B, Schussler M, Zweigle J, Schmitt M, Zwiener C (2023) Photocatalytical transformation of fluorotelomer- and perfluorosulfonamide-based PFAS on mineral surfaces and soils in aqueous suspensions. Sci Total Environ 894:164907",10.1016/j.scitotenv.2023.164907,"Bugsel B, Schussler M, Zweigle J, Schmitt M, Zwiener C (2023) Photocatalytical transformation of fluorotelomer- and perfluorosulfonamide-based PFAS on mineral surfaces and soils in aqueous suspensions. Sci Total Environ 894:164907",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil,OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>>C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2/6:2 FTMAP to 6:2 FTSA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
156620404,6:2/6:2 FTMAP,OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Photocatalytic oxidation, Microbial/abiotic transformation",67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.scitotenv.2023.164907,"Bugsel B, Schussler M, Zweigle J, Schmitt M, Zwiener C (2023) Photocatalytical transformation of fluorotelomer- and perfluorosulfonamide-based PFAS on mineral surfaces and soils in aqueous suspensions. Sci Total Environ 894:164907",10.1016/j.scitotenv.2023.164907,"Bugsel B, Schussler M, Zweigle J, Schmitt M, Zwiener C (2023) Photocatalytical transformation of fluorotelomer- and perfluorosulfonamide-based PFAS on mineral surfaces and soils in aqueous suspensions. Sci Total Environ 894:164907",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil,OP1(=O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2/6:2 FTMAP to PFHxA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509892,6:2/6:2 FTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",168509893,6:2/6:2 FTMAP sulfoxide-sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1 6:2/6:2 FTMAP sulfoxide to 6:2/6:2 FTMAP sulfoxide-sulfone,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um / 2.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509892,6:2/6:2 FTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",168509884,6:2 monoFTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1,10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1 6:2/6:2 FTMAP sulfoxide to 6:2 monoFTMAP sulfoxide,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um / 2.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509892,6:2/6:2 FTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",168509895,6:2 monoFTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1,10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1 6:2/6:2 FTMAP sulfoxide to 6:2 monoFTMAP sulfone,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um / 2.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509892,6:2/6:2 FTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",119688,6:2 FTSA,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1016/j.scitotenv.2023.164907,"Bugsel B, Schussler M, Zweigle J, Schmitt M, Zwiener C (2023) Photocatalytical transformation of fluorotelomer- and perfluorosulfonamide-based PFAS on mineral surfaces and soils in aqueous suspensions. Sci Total Environ 894:164907",10.1016/j.scitotenv.2023.164907,"Bugsel B, Schussler M, Zweigle J, Schmitt M, Zwiener C (2023) Photocatalytical transformation of fluorotelomer- and perfluorosulfonamide-based PFAS on mineral surfaces and soils in aqueous suspensions. Sci Total Environ 894:164907",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2/6:2 FTMAP sulfoxide to 6:2 FTSA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509892,6:2/6:2 FTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1016/j.scitotenv.2023.164907,"Bugsel B, Schussler M, Zweigle J, Schmitt M, Zwiener C (2023) Photocatalytical transformation of fluorotelomer- and perfluorosulfonamide-based PFAS on mineral surfaces and soils in aqueous suspensions. Sci Total Environ 894:164907",10.1016/j.scitotenv.2023.164907,"Bugsel B, Schussler M, Zweigle J, Schmitt M, Zwiener C (2023) Photocatalytical transformation of fluorotelomer- and perfluorosulfonamide-based PFAS on mineral surfaces and soils in aqueous suspensions. Sci Total Environ 894:164907",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2/6:2 FTMAP sulfoxide to PFHxA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509882,6:2/6:2 FTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",168509884,6:2 monoFTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1,10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1 6:2/6:2 FTMAP sulfone to 6:2 monoFTMAP sulfoxide,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um / 2.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509882,6:2/6:2 FTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",168509895,6:2 monoFTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1,10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736. doi:10.1021/acs.est.2c05652",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1 6:2/6:2 FTMAP sulfone to 6:2 monoFTMAP sulfone,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um / 2.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509882,6:2/6:2 FTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",119688,6:2 FTSA,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2/6:2 FTMAP sulfone to 6:2 FTSA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509882,6:2/6:2 FTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2/6:2 FTMAP sulfone to PFHxA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509893,6:2/6:2 FTMAP sulfoxide-sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",119688,6:2 FTSA,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F 6:2/6:2 FTMAP sulfoxide-sulfone to 6:2 FTSA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509893,6:2/6:2 FTMAP sulfoxide-sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(CS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COP(O)(=O)OC1>>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2/6:2 FTMAP sulfoxide-sulfone to PFHxA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509884,6:2 monoFTMAP sulfoxide,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)CC1(C)COP(O)(=O)OC1>>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 monoFTMAP sulfoxide to PFHxA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
168509895,6:2 monoFTMAP sulfone,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1,"Photocatalytic oxidation, Microbial/abiotic transformation",67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Soil,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)CC1(C)COP(O)(=O)OC1>>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 monoFTMAP sulfone to PFHxA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
14550408,6:2/6:2 diPAP,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Photocatalytic oxidation, Microbial/abiotic transformation",168509887,Hydroxy-6:2/6:2 diPAP,OC(COP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.1021/acs.analchem.2c01521,"Zweigle J, Bugsel B, Zwiener C (2022) FindPFAS: Non-Target Screening for PFAS - Comprehensive Data Mining for MS2 Fragment Mass Differences. Anal Chem 94 (30):10788-10796",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>>OC(COP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2/6:2 diPAP to Hydroxy-6:2/6:2 diPAP,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 2.7 um) + Agilent 6550 QTOF with negative ESI,NA,,
168509887,Hydroxy-6:2/6:2 diPAP,OC(COP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Photocatalytic oxidation, Microbial/abiotic transformation",67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736",10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",OC(COP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O Hydroxy-6:2/6:2 diPAP to PFHxA,2b,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um / 2.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
14550408,6:2/6:2 diPAP,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Photocatalytic oxidation, Microbial/abiotic transformation",67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736",10.1021/acs.est.2c05652,"Zweigle J, Bugsel B, Capitain C, Zwiener C (2022) PhotoTOP: PFAS Precursor Characterization by UV/TiO(2) Photocatalysis. Environ Sci Technol 56 (22):15728-15736",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Paper, Soil",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2/6:2 diPAP to PFHxA,1,HPLC (BEH C18 column 2.1 mm x 100 mm x 1.7 um / 2.7 um) + Agilent 6550 QTOF / 6490 Triple Quad with negative ESI,NA,,
441300,abacavir,C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO,Human metabolism / Environmental,56927907,carboxy-abacavir,C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)C(=O)O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Human, Biotic environment",C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO>>C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)C(=O)O,NA,NA,NA,,
135398513,acyclovir,C1=NC2=C(N1COCCO)N=C(NC2=O)N,Environmental,135508007,carboxy-acyclovir,C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,C1=NC2=C(N1COCCO)N=C(NC2=O)N>>C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N,NA,NA,NA,,
33613,amoxicillin,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C,Environmental,135564758,3-(4-hydroxyphenyl)pyrazinol,OC1=CC=C(C=C1)C1=C(O)N=CC=N1,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Abiotic environment,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C>>OC1=CC=C(C=C1)C1=C(O)N=CC=N1,NA,NA,NA,,
33613,amoxicillin,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C,Environmental,132583458,amoxicillin penicilloic acid,CC1([C@@H](NC(S1)[C@@H](C(=O)O)NC(=O)[C@H](C2=CC=C(C=C2)O)N)C(=O)O)C,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Abiotic environment, Environment",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C>>CC1([C@@H](NC(S1)[C@@H](C(=O)O)NC(=O)[C@H](C2=CC=C(C=C2)O)N)C(=O)O)C,NA,NA,NA,,
33613,amoxicillin,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C,Environmental,71313270,amoxicillin penilloic acid,CC1([C@@H](NC(S1)CNC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Abiotic environment, Environment",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C>>CC1([C@@H](NC(S1)CNC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C,NA,NA,NA,,
33613,amoxicillin,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C,Human metabolism / Environmental,12087378,amoxicillin-diketopiperazine-2'5',CC1([C@@H](N[C@H](S1)C2C(=O)NC(C(=O)N2)C3=CC=C(C=C3)O)C(=O)O)C,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Human, Abiotic environment",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C>>CC1([C@@H](N[C@H](S1)C2C(=O)NC(C(=O)N2)C3=CC=C(C=C3)O)C(=O)O)C,NA,NA,NA,,
447043,azithromycin,CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O,Synthesis,9987533,N-desmethyl azithromycin,CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)NC)O)(C)O)C)C)C)O)(C)O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Synthesis,CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O>>CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)NC)O)(C)O)C)C)C)O)(C)O,NA,NA,NA,,
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60877,emtricitabine,C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F,Environmental,10038386,emtricitabine S-oxide,C1[C@H](O[C@H](S1=O)CO)N2C=C(C(=NC2=O)N)F,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F>>C1[C@H](O[C@H](S1=O)CO)N2C=C(C(=NC2=O)N)F,NA,NA,NA,,
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12560,erythromycin,CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O,Human metabolism,83954,erythromycin A enol ether,CC[C@@H]1[C@@]([C@@H]([C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)(C)O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Human,CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O>>CC[C@@H]1[C@@]([C@@H]([C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)(C)O,NA,NA,NA,,
12560,erythromycin,CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O,Synthesis,6537896,erythromycin oxime,CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/O)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Synthesis,CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O>>CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/O)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O,NA,NA,NA,,
60825,lamivudine,C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N,Environmental,71749724,carboxy-lamivudine,C1[C@@H](O[C@@H](S1)C(=O)O)N2C=CC(=NC2=O)N,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Biotic environment,C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N>>C1[C@@H](O[C@@H](S1)C(=O)O)N2C=CC(=NC2=O)N,NA,NA,NA,,
4173,metronidazole,CC1=NC=C(N1CCO)[N+](=O)[O-],Human metabolism,121858,hydroxy metronidazole,C1=C(N(C(=N1)CO)CCO)[N+](=O)[O-],10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Human,CC1=NC=C(N1CCO)[N+](=O)[O-]>>C1=C(N(C(=N1)CO)CCO)[N+](=O)[O-],NA,NA,NA,,
4463,nevirapine,CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4,Human metabolism,453338,12-hydroxy-nevirapine,C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CO,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Human,CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4>>C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CO,NA,NA,NA,,
65028,oseltamivir,CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC,Human metabolism,449381,oseltamivir carboxylate,CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Human,CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC>>CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O,NA,NA,NA,,
54675779,oxytetracycline,C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O,Environmental,54678403,4-epioxytetracycline,C[C@@]1([C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Abiotic, Biotic environment",C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O>>C[C@@]1([C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O,NA,NA,NA,,
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5904,benzylpenicillin,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C,Environmental,13751903,isopenillic acid,CC(C)(S)[C@H](C(O)=O)N1C=C(N=C1CC1C=CC=CC=1)C(O)=O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Abiotic environment,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C>>CC(C)(S)[C@H](C(O)=O)N1C=C(N=C1CC1C=CC=CC=1)C(O)=O,NA,NA,NA,,
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5215,sulfadiazine,C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N,Environmental,101436677,4-amino-N-methyl-benzenesulfonamide,O=CNC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Abiotic environment,C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N>>O=CNC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,NA,NA,NA,,
5215,sulfadiazine,C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N,Environmental,462434,5-hydroxy-sulfadiazine,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=C(O)C=N1,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Biotic environment,C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N>>NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=C(O)C=N1,NA,NA,NA,,
5215,sulfadiazine,C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N,Human metabolism / Environmental,64952,N-acetyl-sulfadiazine,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Human, Biotic environment",C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,NA,NA,NA,,
5215,sulfadiazine,C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N,Environmental,7371,benzensulfonic acid,C1=CC=C(C=C1)S(=O)(=O)O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N>>C1=CC=C(C=C1)S(=O)(=O)O,NA,NA,NA,,
5325,sulfamerazine,CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N,Human metabolism,67181,N-acetyl-sulfamerazine,CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Human,CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C,NA,NA,NA,,
5327,sulfamethazine,CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C,Human metabolism,66855,N-acetyl-sulfamethazine,CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Human,CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C>>CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C,NA,NA,NA,,
5329,sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Environmental,43154654,4-N-methyl-sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC,NA,NA,NA,,
5329,sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Environmental,168720538,4-amino-N-[(1E)-1-amino-3-oxobut-1-en-1-yl]-2-hydroxybenzene-1-sulfonamide,CC(=O)\C=C(/N)NS(=O)(=O)C1=C(O)C=C(N)C=C1,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Abiotic environment,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC(=O)\C=C(/N)NS(=O)(=O)C1=C(O)C=C(N)C=C1,NA,NA,NA,,
5329,sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Environmental,168720535,4-amino-N-[(1E)-1-amino-3-oxobut-1-en-1-yl]benzene-1-sulfonamide,CC(=O)\C=C(/N)NS(=O)(=O)C1=CC=C(N)C=C1,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Abiotic environment,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC(=O)\C=C(/N)NS(=O)(=O)C1=CC=C(N)C=C1,NA,NA,NA,,
5329,sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Environmental,125483,4-nitroso-sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N=O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Abiotic environment,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N=O,NA,NA,NA,,
5329,sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Environmental,162661006,N-dimethyl-sulfamethoxazole,CN(C)C1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CN(C)C1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1,NA,NA,NA,,
5329,sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Human metabolism,75213081,sulfamethoxazole beta-D-glucuronide,CC1=CC(=NO1)N(C2C(C(C(C(O2)C(=O)O)O)O)O)S(=O)(=O)C3=CC=C(C=C3)N,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Human,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC1=CC(=NO1)N(C2C(C(C(C(O2)C(=O)O)O)O)O)S(=O)(=O)C3=CC=C(C=C3)N,NA,NA,NA,,
5329,sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Human metabolism / Environmental,65280,N-acetyl-sulfamethoxazole,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Human, Biotic environment",CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1,NA,NA,NA,,
5329,sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Environmental,168720536,carboxy-sulfamethoxazole,CC(=O)C1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC(=O)C1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,NA,NA,NA,,
5336,sulfapyridine,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N,Human metabolism,125378864,5-[4-(acetylamino)benzenesulf-onyloxy]sulfapyridine acetate,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(OS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)C=N1,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Human,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(OS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)C=N1,NA,NA,NA,,
5336,sulfapyridine,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N,Human metabolism,148510,5-hydroxy-sulfapyridine,NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(O)C=N1,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Human,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N>>NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(O)C=N1,NA,NA,NA,,
5336,sulfapyridine,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N,Human metabolism,58638,N-acetyl-sulfapyridine,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=N2,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Human,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=N2,NA,NA,NA,,
54675776,tetracycline,C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,Environmental,54678401,4-epianhydrotetracycline,CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O>>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O,NA,NA,NA,,
54675776,tetracycline,C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,Environmental,54682506,4-epitetracycline,C[C@@]1([C@H]2C[C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Biotic environment, Abiotic environment, Environment",C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O>>C[C@@]1([C@H]2C[C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,NA,NA,NA,,
54675776,tetracycline,C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,Environmental,51527838,anhydrotetracycline,CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O>>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O,NA,NA,NA,,
7547,triclocarban,C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl,Environmental,95783,"1,3-bis(3,4-dichlorophenyl)urea",C1=CC(=C(C=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl)Cl,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl>>C1=CC(=C(C=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl)Cl,NA,NA,NA,,
7547,triclocarban,C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl,Environmental,7595,carbanilide,C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Biotic environment,C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl>>C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2,NA,NA,NA,,
7547,triclocarban,C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl,Environmental,791964,dichlorocarbanilide,C1=CC(=CC(=C1)Cl)NC(=O)NC2=CC=C(C=C2)Cl,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Biotic environment,C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl>>C1=CC(=CC(=C1)Cl)NC(=O)NC2=CC=C(C=C2)Cl,NA,NA,NA,,
5564,triclosan,C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,Environmental,627458,methyl triclosan,COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl,10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.1021/acs.est.2c09854,"P Loeffler et al. 2023 Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance, Environ Sci Technol 57, 26, 9474-9494. ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Environment, Abiotic environment, Human",C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl>>COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl,NA,NA,NA,,
7222,Benzothiazole,C1=CC=C2C(=C1)N=CS2,Environmental biotransformation,13625,Benzothiazolone,C1=CC=C2C(=C1)N=C(O)S2,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Natural environment,C1=CC=C2C(=C1)N=CS2>>C1=CC=C2C(=C1)N=C(O)S2 biotransformation in natural environment,NA,NA,NA,1,NA
30692,2-(Thiocyanomethylthio)benzothiazole,C1=CC=C2C(=C1)N=C(SCSC#N)S2,Environmental biotransformation,697993,2-Mercaptobenzothiazole,C1=CC=C2C(=C1)N=C(S)S2,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Natural environment,C1=CC=C2C(=C1)N=C(SCSC#N)S2>>C1=CC=C2C(=C1)N=C(S)S2 biotransformation in natural environment,NA,NA,NA,1,NA
30692,2-(Thiocyanomethylthio)benzothiazole,C1=CC=C2C(=C1)N=C(SCSC#N)S2,Environmental biotransformation,11989,2-(Methylthio)benzothiazole,C1=CC=C2C(=C1)N=C(SC)S2,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Natural environment,C1=CC=C2C(=C1)N=C(SCSC#N)S2>>C1=CC=C2C(=C1)N=C(SC)S2 biotransformation in natural environment,NA,NA,NA,1 or 2,NA
697993,2-Mercaptobenzothiazole,C1=CC=C2C(=C1)N=C(S)S2,Environmental biotransformation,11989,2-(Methylthio)benzothiazole,C1=CC=C2C(=C1)N=C(SC)S2,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Natural environment,C1=CC=C2C(=C1)N=C(S)S2>>C1=CC=C2C(=C1)N=C(SC)S2 biotransformation in natural environment,NA,NA,NA,1,NA
697993,2-Mercaptobenzothiazole,C1=CC=C2C(=C1)N=C(S)S2,Aerobic transformation,11989,2-(Methylthio)benzothiazole,C1=CC=C2C(=C1)N=C(SC)S2,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,C1=CC=C2C(=C1)N=C(S)S2>>C1=CC=C2C(=C1)N=C(SC)S2 aerobic transformation in activated sludge,NA,NA,NA,1,NA
697993,2-Mercaptobenzothiazole,C1=CC=C2C(=C1)N=C(S)S2,Environmental biotransformation,30647,Benzothiazole-2-sulfonic acid,C1=CC=C2C(=C1)N=C(S(=O)(=O)O)S2,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,C1=CC=C2C(=C1)N=C(S)S2>>C1=CC=C2C(=C1)N=C(S(=O)(=O)O)S2 aerobic transformation in activated sludge,NA,NA,NA,1,NA
697993,2-Mercaptobenzothiazole,C1=CC=C2C(=C1)N=C(S)S2,Environmental biotransformation,8447,"2,2'-Dithiobis(benzothiazole)",C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Activated sludge,C1=CC=C2C(=C1)N=C(S)S2>>C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3 aerobic transformation in activated sludge,NA,NA,NA,1,NA
7222,Benzothiazole,C1=CC=C2C(=C1)N=CS2,Biotransformation,13625,Benzothiazolone,C1=CC=C2C(=C1)N=C(O)S2,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Rhodococcus rhodochrous strain OBT18,C1=CC=C2C(=C1)N=CS2>>C1=CC=C2C(=C1)N=C(O)S2 Degradation by Rhodococcus isolate,NA,NA,NA,1,NA
30647,Benzothiazole-2-sulfonic acid,C1=CC=C2C(=C1)N=C(S(=O)(=O)O)S2,Anaerobic biotransformation,13625,Benzothiazolone,C1=CC=C2C(=C1)N=C(O)S2,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Rhodococcus rhodochrous strain OBT18,C1=CC=C2C(=C1)N=C(S(=O)(=O)O)S2>>C1=CC=C2C(=C1)N=C(O)S2 Degradation by Rhodococcus isolate (anaerobic),NA,NA,NA,1,NA
13625,Benzothiazolone,C1=CC=C2C(=C1)N=C(O)S2,Biotransformation,11491998,"2,6-Dihydroxybenzothiazole",C1=C(O)C=C2C(=C1)N=C(O)S2,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Rhodococcus rhodochrous strain OBT18,C1=CC=C2C(=C1)N=C(O)S2>>C1=C(O)C=C2C(=C1)N=C(O)S2 Degradation by Rhodococcus isolate,NA,NA,NA,1,NA
7222,Benzothiazole,C1=CC=C2C(=C1)N=CS2,Biotransformation,11491998,"2,6-Dihydroxybenzothiazole",C1=C(O)C=C2C(=C1)N=C(O)S2,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Rhodococcus rhodochrous strain OBT18,C1=CC=C2C(=C1)N=CS2>>C1=C(O)C=C2C(=C1)N=C(O)S2 Degradation by Rhodococcus isolate (2 steps),NA,NA,NA,2,NA
30647,Benzothiazole-2-sulfonic acid,C1=CC=C2C(=C1)N=C(S(=O)(=O)O)S2,Biotransformation,11491998,"2,6-Dihydroxybenzothiazole",C1=C(O)C=C2C(=C1)N=C(O)S2,10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.1007/s00253-001-0842-2,"De Wever, H., Besse, P. & Verachtert, H. Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol 57, 620-625 (2001)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Rhodococcus rhodochrous strain OBT18,C1=CC=C2C(=C1)N=C(S(=O)(=O)O)S2>>C1=C(O)C=C2C(=C1)N=C(O)S2 Degradation by Rhodococcus isolate (2 steps),NA,NA,NA,2,NA
4171,Metoprolol,CC(C)NCC(COC1=CC=C(C=C1)CCOC)O,Photodegradation,10105079,N-Desisopropyl metoprolol,NCC(COC1=CC=C(C=C1)CCOC)O,,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV irradation,CC(C)NCC(COC1=CC=C(C=C1)CCOC)O>[UV]>NCC(COC1=CC=C(C=C1)CCOC)O,3a,Bruker maXis 4G ESI(+)-Q-TOF,,,
5329,Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Photodegradation,8479,Sulfanilic acid,Nc1ccc(cc1)S(O)(=O)=O,,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV irradation,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>[UV]>Nc1ccc(cc1)S(O)(=O)=O,3a,Bruker maXis 4G ESI(+)-Q-TOF,,,
5329,Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Photodegradation,66172,3-Amino-5-methylisoxazole,CC1=CC(=NO1)N,,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV irradation,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>[UV]>Cc1cc(N)no1,1,Bruker maXis 4G ESI(+)-Q-TOF,,,
5329,Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Photodegradation,6115,Aniline,C1=CC=C(C=C1)N,,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV irradation,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>[UV]>Nc1ccccc1,1,Bruker maXis 4G ESI(+)-Q-TOF,,,
2206,Phenazone,CC1=CC(=O)N(N1C)C2=CC=CC=C2,Photodegradation,6115,Aniline,C1=CC=C(C=C1)N,,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV irradation,CC1=CC(=O)N(N1C)C2=CC=CC=C2>[UV]>Nc1ccccc1,1,Bruker maXis 4G ESI(+)-Q-TOF,,,
2206,Phenazone,CC1=CC(=O)N(N1C)C2=CC=CC=C2,Photodegradation,7671,Formanilide,C1=CC=C(C=C1)NC=O,,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",,"R Helmus, I Bagdonaite et al. (in prep) Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals.",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,UV irradation,CC1=CC(=O)N(N1C)C2=CC=CC=C2>[UV]>C1=CC=C(C=C1)NC=O,1,Bruker maXis 4G ESI(+)-Q-TOF,,,
91755,Flurtamone,CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F,Degradation,6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.envint.2024.109061,K Adlunger et al (2022) Reducing the input of chemicals into waters: trifluoroacetate (TFA) as a persistent and mobile substance with many sources. German Environment Agency (UBA) https://www.umweltbundesamt.de/en/publikationen/reducing-the-input-of-chemicals-into-waters,10.1016/j.envint.2024.109061,"H Joerss et al. (2024) Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources, Environment International, 193: 109061",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Degradation studies for PPP Regulation (EC) No 1107/2009,CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F>>C(=O)(C(F)(F)F)O,,,,,
86429,Flufenacet,CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F,Degradation,6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.envint.2024.109061,K Adlunger et al (2022) Reducing the input of chemicals into waters: trifluoroacetate (TFA) as a persistent and mobile substance with many sources. German Environment Agency (UBA) https://www.umweltbundesamt.de/en/publikationen/reducing-the-input-of-chemicals-into-waters,10.1016/j.envint.2024.109061,"H Joerss et al. (2024) Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources, Environment International, 193: 109061",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Degradation studies for PPP Regulation (EC) No 1107/2009,CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F>>C(=O)(C(F)(F)F)O,,,,,
11556911,Tembotrione,CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)F,Degradation,6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.watres.2017.09.045,"M Scheurer et al. (2017) Small, mobile, persistent: Trifluoroacetate in the water cycle – Overlooked sources, pathways, and consequences for drinking water supply, Water Res. 126, pp. 460-471",10.1016/j.envint.2024.109061,"H Joerss et al. (2024) Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources, Environment International, 193: 109061",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Ozonation & OECD 302B inherent biodegradability (Zahn-Wellens/EMPA) test,CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)F>>C(=O)(C(F)(F)F)O,,,,,
91755,Flurtamone,CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F,Degradation,6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.watres.2017.09.045,"M Scheurer et al. (2017) Small, mobile, persistent: Trifluoroacetate in the water cycle – Overlooked sources, pathways, and consequences for drinking water supply, Water Res. 126, pp. 460-471",10.1016/j.envint.2024.109061,"H Joerss et al. (2024) Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources, Environment International, 193: 109061",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Ozonation & OECD 302B inherent biodegradability (Zahn-Wellens/EMPA) test,CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F>>C(=O)(C(F)(F)F)O,,,,,
86429,Flufenacet,CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F,Degradation,6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.watres.2017.09.045,"M Scheurer et al. (2017) Small, mobile, persistent: Trifluoroacetate in the water cycle – Overlooked sources, pathways, and consequences for drinking water supply, Water Res. 126, pp. 460-471",10.1016/j.envint.2024.109061,"H Joerss et al. (2024) Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources, Environment International, 193: 109061",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Ozonation & OECD 302B inherent biodegradability (Zahn-Wellens/EMPA) test,CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F>>C(=O)(C(F)(F)F)O,,,,,
11158353,Fluopyram,C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F,Degradation,6422,TFA,C(=O)(C(F)(F)F)O,10.1016/j.watres.2017.09.045,"M Scheurer et al. (2017) Small, mobile, persistent: Trifluoroacetate in the water cycle – Overlooked sources, pathways, and consequences for drinking water supply, Water Res. 126, pp. 460-471",10.1016/j.envint.2024.109061,"H Joerss et al. (2024) Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources, Environment International, 193: 109061",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Ozonation & OECD 302B inherent biodegradability (Zahn-Wellens/EMPA) test,C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F>>C(=O)(C(F)(F)F)O,,,,,
11784975,Penoxsulam,COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC,Photolysis,6422,TFA,C(=O)(C(F)(F)F)O,10.1021/acs.est.2c04242,"AP Bhat et al (2022) Finding Fluorine: Photoproduct Formation during the Photolysis of Fluorinated Pesticides, Environ. Sci. Technol., 56, pp. 12336-12346",10.1016/j.envint.2024.109061,"H Joerss et al. (2024) Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources, Environment International, 193: 109061",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Aqueous photolysis,COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC>>C(=O)(C(F)(F)F)O,,,,,
16723172,Sulfoxaflor ,CC(C1=CN=C(C=C1)C(F)(F)F)S(=NC#N)(=O)C,Photolysis,6422,TFA,C(=O)(C(F)(F)F)O,10.1021/acs.est.2c04242,"AP Bhat et al (2022) Finding Fluorine: Photoproduct Formation during the Photolysis of Fluorinated Pesticides, Environ. Sci. Technol., 56, pp. 12336-12346",10.1016/j.envint.2024.109061,"H Joerss et al. (2024) Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources, Environment International, 193: 109061",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Aqueous photolysis,CC(C1=CN=C(C=C1)C(F)(F)F)S(=NC#N)(=O)C>>C(=O)(C(F)(F)F)O,,,,,
91755,Flurtamone,CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F,Transformation,6422,TFA,C(=O)(C(F)(F)F)O,10.2903/j.efsa.2017.4976,"EFSA, European Food Safety Authority, 2017a. Updated peer review of the pesticide risk assessment of the active substance flurtamone. EFSA J. 15, e04976",10.1016/j.envint.2024.109061,"H Joerss et al. (2024) Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources, Environment International, 193: 109061",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Field studies,CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F>>C(=O)(C(F)(F)F)O,,,,,
11571392,Saflufenacil,CC(C)N(C)S(=O)(=O)NC(=O)C1=CC(=C(C=C1Cl)F)N2C(=O)C=C(N(C2=O)C)C(F)(F)F,Transformation,6422,TFA,C(=O)(C(F)(F)F)O,10.2903/j.efsa.2014.3585,"EFSA, European Food Safety Authority, 2014. Reasoned opinion on the setting of MRLs for saflufenacil in various crops, considering the risk related to the metabolite trifluoroacetic acid (TFA). EFSA J. 12, 3585",10.1016/j.envint.2024.109061,"H Joerss et al. (2024) Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources, Environment International, 193: 109061",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Field studies,CC(C)N(C)S(=O)(=O)NC(=O)C1=CC(=C(C=C1Cl)F)N2C(=O)C=C(N(C2=O)C)C(F)(F)F>>C(=O)(C(F)(F)F)O,,,,,
11657899,Tritosulfuron,COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F,Transformation,6422,TFA,C(=O)(C(F)(F)F)O,10.2903/j.efsa.2023.8142,"EFSA, European Food Safety Authority, 2023. Peer review of the pesticide risk assessment of the active substance tritosulfuron. EFSA J. 21, e08142",10.1016/j.envint.2024.109061,"H Joerss et al. (2024) Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources, Environment International, 193: 109061",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,,Field studies,COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F>>C(=O)(C(F)(F)F)O,,,,,
68617,Sertraline,CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,Acetylation,6428309,Acetyl sertraline,CC(=O)N(C)[C@@H]1CC[C@@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl>[Metabolism]>CC(=O)N(C)[C@@H]1CC[C@@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl CID: 68617 to CID: 6428309,3,,,,
68617,Sertraline,CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,Hydroxylation,56626156,N-Hydroxy Sertraline,CN([C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl)O,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl>[Metabolism]>CN([C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl)O CID: 68617 to CID: 56626156,2b,,,,
68617,Sertraline,CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,Oxidative deamination,1474501,Sertraline ketone,C1CC(=O)C2=CC=CC=C2[C@@H]1C3=CC(=C(C=C3)Cl)Cl,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl>[Metabolism]>C1CC(=O)C2=CC=CC=C2[C@@H]1C3=CC(=C(C=C3)Cl)Cl CID: 68617 to CID: 1474501,4,,,,
68617,Sertraline,CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,"Hydroxylation, demethylation",6305585,Sertraline oxime,C1C/C(=N\O)/C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl>[Metabolism]>C1C/C(=N\O)/C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl CID: 68617 to CID: 6305585,4,,,,
68617,Sertraline,CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,"Acetylation, hydroxylation",172419501,Acetyl hydroxy sertraline,O=C(NC1C=2C=CC=CC2C(C3=CC=C(Cl)C(Cl)=C3)C(O)C1)C,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl>[Metabolism]>O=C(NC1C=2C=CC=CC2C(C3=CC=C(Cl)C(Cl)=C3)C(O)C1)C CID: 68617 to CID: NA,3,,,,
68617,Sertraline,CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,Methylation,18642483,N-methylsertraline,CN(C)[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl>[Metabolism]>CN(C)[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl CID: 68617 to CID: 18642483,3,,,,
3334,Fenbendazole,COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3,Oxidation,40854,Oxfendazole,COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3>[Metabolism]>COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3 CID: 3334 to CID: 40854,1,,,,
3334,Fenbendazole,COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3,Oxidation (x2),162136,Fenbendazole sulfone,COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3>[Metabolism]>COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3 CID: 3334 to CID: 162136,1,,,,
3334,Fenbendazole,COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3,"Oxidation, glycosylation",172419506,Oxfendazole glucoside,O=C(OC)NC1NC2=CC=C(C=C2N1C3OC(CO)C(O)C(O)C3O)S(=O)C=4C=CC=CC4,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3>[Metabolism]>O=C(OC)NC1NC2=CC=C(C=C2N1C3OC(CO)C(O)C(O)C3O)S(=O)C=4C=CC=CC4 CID: 3334 to CID: NA,2a,,,,
3334,Fenbendazole,COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3,Glycosylation,172419507,Fenbendazole glucoside,O=C(OC)NC1NC2=CC=C(SC=3C=CC=CC3)C=C2N1C4OC(CO)C(O)C(O)C4O,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3>[Metabolism]>O=C(OC)NC1NC2=CC=C(SC=3C=CC=CC3)C=C2N1C4OC(CO)C(O)C(O)C4O CID: 3334 to CID: NA,2a,,,,
3334,Fenbendazole,COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3,"Oxidation (x2), glycosylation",172419511,Fenbendazole sulfone glucoside,O=C(OC)NC1NC2=CC=C(C=C2N1C3OC(CO)C(O)C(O)C3O)S(=O)(=O)C=4C=CC=CC4,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3>[Metabolism]>O=C(OC)NC1NC2=CC=C(C=C2N1C3OC(CO)C(O)C(O)C3O)S(=O)(=O)C=4C=CC=CC4 CID: 3334 to CID: NA,2a,,,,
69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Glycosylation,172419520,FOSA glucoside,O=S(=O)(NOC1C(O)COC(O)C1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Metabolism]>O=S(=O)(NOC1C(O)COC(O)C1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CID: 69785 to CID: NA,3,,,,
69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Lactate conjugation,172419512,FOSA lactate,O=C(ONS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C,10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.1016/j.envpol.2022.120958,"Sunyer-Caldu et. al., Occurrence and fate of contaminants of emerging concern and their transformation products after uptake by pak choi (Brassica rapa subsp. chinensis), Environmental Pollution. 2023, 319, 120958",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Plant (pak choi),C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Metabolism]>O=C(ONS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C CID: 69785 to CID: NA,3,,,,
996,Phenol,C1=CC=C(C=C1)O,Cross-coupling with aniline,14565,4-Amino-4'-hydroxybiphenyl,C1=CC(=CC=C1C2=CC=C(C=C2)O)N,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,1,,,,
6115,Aniline,C1=CC=C(C=C1)N,Cross-coupling with phenol,14565,4-Amino-4'-hydroxybiphenyl,C1=CC(=CC=C1C2=CC=C(C=C2)O)N,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,1,,,,
996,Phenol,C1=CC=C(C=C1)O,Cross-coupling with aniline,8764,4-Phenoxyaniline,C1=CC=C(C=C1)OC2=CC=C(C=C2)N,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,1,,,,
6115,Aniline,C1=CC=C(C=C1)N,Cross-coupling with phenol,8764,4-Phenoxyaniline,C1=CC=C(C=C1)OC2=CC=C(C=C2)N,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,1,,,,
996,Phenol,C1=CC=C(C=C1)O,Cross-coupling with aniline,31208,4-Anilinophenol,C1=CC=C(C=C1)NC2=CC=C(C=C2)O,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,1,,,,
6115,Aniline,C1=CC=C(C=C1)N,Cross-coupling with phenol,31208,4-Anilinophenol,C1=CC=C(C=C1)NC2=CC=C(C=C2)O,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,1,,,,
6623,Bisphenol A,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,Cross-coupling with Sulfamethoxazole,172643731,BPA-C_ortho-C'_ortho-SMX,O=S(=O)(Nc1noc(C)c1)c1ccc(N)c(c1)c1cc(ccc1O)C(C)(C)c1ccc(O)cc1,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,1,,,,
5329,Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,Cross-coupling with Bisphenol A,172643731,BPA-C_ortho-C'_ortho-SMX,O=S(=O)(Nc1noc(C)c1)c1ccc(N)c(c1)c1cc(ccc1O)C(C)(C)c1ccc(O)cc1,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,1,,,,
8456,tert-Butyl-4-hydroxyanisole,CC(C)(C)C1=C(C=CC(=C1)OC)O,Cross-coupling with 6PPD,172643732,BHA-C_ortho-C'_para-6PPD,COc1cc(c(O)c(c1)c1ccc(Nc2ccc(NC(C)CC(C)C)cc2)cc1)C(C)(C)C,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,2b,,,,
13101,6PPD,CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2,Cross-coupling with BHA,172643732,BHA-C_ortho-C'_para-6PPD,COc1cc(c(O)c(c1)c1ccc(Nc2ccc(NC(C)CC(C)C)cc2)cc1)C(C)(C)C,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,2b,,,,
7311,"2,4-di-tert-butyl-phenol",CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C,Cross-coupling with C8C8,172643733,DBP-C_ortho-C'_ortho-C8C8,CC(C)(C)c1cc(c(O)c(c1)c1cc(ccc1Nc1ccc(cc1)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C)C(C)(C)C,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,2b,,,,
85069,"bis(4-(1,1,3,3-Tetramethylbutyl)phenyl)amine ",CC(C)(C)CC(C)(C)C1=CC=C(C=C1)NC2=CC=C(C=C2)C(C)(C)CC(C)(C)C,Cross-coupling with DBP,172643733,DBP-C_ortho-C'_ortho-C8C8,CC(C)(C)c1cc(c(O)c(c1)c1cc(ccc1Nc1ccc(cc1)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C)C(C)(C)C,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,2b,,,,
5564,Triclosan,C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,Cross-coupling with Triclocarban,172643734,TCS-C_ortho-C'_ortho-TCC,O=C(Nc1ccc(Cl)cc1c1c(O)c(ccc1Cl)Oc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,2b,,,,
7547,Triclocarban,C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl,Cross-coupling with Triclosan,172643734,TCS-C_ortho-C'_ortho-TCC,O=C(Nc1ccc(Cl)cc1c1c(O)c(ccc1Cl)Oc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1,10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,"Shiyang Cheng, Lingmin Jin, Juchen Ma, Shun Liu, Sam P. de Visser, Emma L. Schymanski, and Li Ji (2025). Discovery of a Widespread Metabolic Mechanism in Co-Exposure to Mixtures of Phenol and Arylamine Pollutants",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP3A4 ,human liver microsomes,,2b,,,,
114481,Hexafluoropropylene oxide dimer acid,OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F,Decarboxylation,94258,"1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)propane",FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F,10.1021/acs.estlett.0c00323,"Liberatore et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aprotic solvents,"OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F>[Decarboxylation]>FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F Hexafluoropropylene oxide dimer acid to 1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)propane",NA,NA,NA,1,"Reaction_notes: Alpha carboxy ether to ether; Temp(degC): 30; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: HFPO-DA is degraded in DMSO, acetone, and acetonitrile with half-lives of 1-5 hr; no observed degradation in water or the other solvents studied.  "
101567676,beta-OH 5:3 FTCA ,OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,Decarboxylation,17763196,5:2 FTCA,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2011.12.056,"Wang et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA, activated sludge,OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O>[Decarboxylation]>OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ?-OH 5:3 FTCA  to 5:2 FTCA,NA,NA,NA,1,Reaction_notes: Alpha hydroxy fluorotelomer carboxylic acid to fluorotelomer aldehyde; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): 0.4; Notes_data: Based on disappearance of ?-OH 5:3 acid in Fig. S2
101523657,beta-keto 7:3 FTCA ,OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Decarboxylation,9554,PFOA,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b03379,"Washington et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Decarboxylation]>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ?-keto 7:3 FTCA  to PFOA,NA,NA,NA,1,"Reaction_notes: Beta carboxy ketone to methyl ketone; Temp(degC): N/A; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Figure 5, proposed transformation product"
119688,6:2 Fluorotelomer sulfonic acid,OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Desulfonation,69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2016.03.062,"Zhang et al., 2016",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic sediment,OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Desulfonation]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Fluorotelomer sulfonic acid to 6:2 FTOH,NA,NA,NA,1,"Reaction_notes: Fluorotelomer sulfonate to fluorotelomer alcohol; Temp(degC): 50; Raw_Data: <5 days; HalfLife_calc(days): 5; Notes_data: Fig 1a; Section 3.3: ""6:2 FTSA was rapidly biotransformed to downstream products with a half-life of less than 5 d"""
119688,6:2 Fluorotelomer sulfonic acid,OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Desulfonation,69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2016.03.062,"Zhang et al., 2016",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic sediment,OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Desulfonation]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Fluorotelomer sulfonic acid to 6:2 FTOH,NA,NA,NA,1,"Reaction_notes: Fluorotelomer sulfonate to fluorotelomer alcohol; Temp(degC): 50; Raw_Data: <5 days; HalfLife_calc(days): 5; Notes_data: Fig 1a; Section 3.3: ""6:2 FTSA was rapidly biotransformed to downstream products with a half-life of less than 5 d"""
119688,6:2 Fluorotelomer sulfonic acid,OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Desulfonation,69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2016.03.062,"Zhang et al., 2016",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic sediment,OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Desulfonation]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Fluorotelomer sulfonic acid to 6:2 FTOH,NA,NA,NA,1,"Reaction_notes: Fluorotelomer sulfonate to fluorotelomer alcohol; Temp(degC): 50; Raw_Data: <5 days; HalfLife_calc(days): 5; Notes_data: Fig 1a; Section 3.3: ""6:2 FTSA was rapidly biotransformed to downstream products with a half-life of less than 5 d"""
165362410,"2H,8H-2,8-PFUDoA ",[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(\[H])=C(/F)C(F)(F)C(F)(F)C(F)(F)F,Epoxidation,172915002,"2H,8H-2-oxirane-8-PFUDoA ",OC(=O)\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1OC1(F)C(F)(F)C(F)(F)C(F)(F)F,10.1007/s00253-010-2815-9,"Arakaki et al., 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,activated sludge,"[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(\[H])=C(/F)C(F)(F)C(F)(F)C(F)(F)F>[Epoxidation]>OC(=O)\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1OC1(F)C(F)(F)C(F)(F)C(F)(F)F 2H,8H-2,8-PFUDoA  to 2H,8H-2-oxirane-8-PFUDoA ",NA,NA,NA,1,Reaction_notes: Alkene to epoxide_PTP; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): 4; Notes_data: Not possible to determine the rate for this reaction from the data in the paper; rank assignment based on the assumption that the rate is similar to the rate of the first two steps in the degradation pathway for DTFA.
11204,Acetyl fluoride ,CC(F)=O,Hydrolysis,176,acetic acid,CC(O)=O,10.1021/jo01345a053,"Bunton and Fendler, 1966",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aqueous solution,CC(F)=O>[Hydrolysis]>CC(O)=O Acetyl fluoride  to acetic acid,NA,NA,NA,1,Reaction_notes: Acid fluoride to carboxylic acid; Temp(degC): 0.4; Raw_Data: k_b = 5.7e4 L mol-1 s-1; k_n = 2.95e-3 s-1 (0.4 degC); HalfLife_calc(days): 0.00047; Notes_data: NA
13319073,"2,3,3,3-Tetrafluoropropanoyl fluoride",FC(C(F)=O)C(F)(F)F,Hydrolysis,2782609,"2,3,3,3-tetrafluoropropanoic acid",OC(=O)C(F)C(F)(F)F,https://dmd.aspetjournals.org/content/22/5/667,"Koster et al, 1994",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver microsomes,"FC(C(F)=O)C(F)(F)F>[Hydrolysis]>OC(=O)C(F)C(F)(F)F 2,3,3,3-Tetrafluoropropanoyl fluoride to 2,3,3,3-tetrafluoropropanoic acid",NA,NA,NA,1,Reaction_notes: Acid fluoride to carboxylic acid; Temp(degC): 37; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
20501210,"1,1,2-trifluoropropan-1-ol",[H]C(C)(F)C(O)(F)F,Hydrolysis,23500129,2-fluoropropanoyl fluoride,[H]C(C)(F)C(F)=O,https://dmd.aspetjournals.org/content/22/5/667,"Koster et al, 1994",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver microsomes,"[H]C(C)(F)C(O)(F)F>[Hydrolysis]>[H]C(C)(F)C(F)=O 1,1,2-trifluoropropan-1-ol to 2-fluoropropanoyl fluoride",NA,NA,NA,1,Reaction_notes: Alpha difluoro alcohol to acid fluoride; Temp(degC): 37; Raw_Data: Vmax of 23.5 nmol F-/20 min x mg KM of 1.8 microM [protein] = 1 mg/ml ; HalfLife_calc(days): 0.737234042553191; Notes_data: NA
20575561,"1,2,2,3,3,4,4-heptafluorocyclobutanol ",OC1(F)C(F)(F)C(F)(F)C1(F)F,Hydrolysis,136533,hexafluorocyclobutan-1-one,FC1(F)C(=O)C(F)(F)C1(F)F,10.1021/ja01483a047,"Andreades and England, 1961",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aqueous solution,"OC1(F)C(F)(F)C(F)(F)C1(F)F>[Hydrolysis]>FC1(F)C(=O)C(F)(F)C1(F)F 1,2,2,3,3,4,4-heptafluorocyclobutanol  to hexafluorocyclobutan-1-one",NA,NA,NA,1,"Reaction_notes: Alpha fluoro secondary alcohol to ketone; Temp(degC): 20; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: heptafluorocyclobutanol ""reacts vigorously and quantitatively with water to liberate HF and form hexafluorocyclobutanone hydrate"", a geminal diol that is readily converted to the carbonyl"
67717,Trifluoroacetamide ,NC(=O)C(F)(F)F,Hydrolysis,6422,trifluoroacetic acid,OC(=O)C(F)(F)F,10.3891/acta.chem.scand.28a-0715,"Meresaar and Bratt, 1974",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aqueous solution,NC(=O)C(F)(F)F>[Hydrolysis]>OC(=O)C(F)(F)F Trifluoroacetamide  to trifluoroacetic acid,NA,NA,NA,1,Reaction_notes: Amide to carboxylic acid; Temp(degC): room temp; Raw_Data: 470 M-1 min-1; HalfLife_calc(days): 6.171135907311; Notes_data: Reported second-order rate constant for base-catalyzed hydrolysis in Table 1
13204834,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooctan-2-ol",OC(CI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,14914909,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol",OCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es4018128,"Ruan et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"OC(CI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooctan-2-ol to 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol",NA,NA,NA,1,Reaction_notes: Beta Hydroxy fluorotelomer Iodide to dio_PTP; Temp(degC): 22 +/- 3; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Figure SI-5
160606,8:2 Fluorotelomer methacrylate,CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,69619,8:2 fluorotelomer alcohol,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2014.09.077,"Royer et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer methacrylate to 8:2 fluorotelomer alcohol,NA,NA,NA,1,Reaction_notes: Carboxylic acid ester to carboxylic acid; Temp(degC): 50; Raw_Data: 15 days; HalfLife_calc(days): 15; Notes_data: Table 1
119747,8:2 Fluorotelomer acrylate,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C,Hydrolysis,69619,8:2 fluorotelomer alcohol,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2014.09.077,"Royer et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer acrylate to 8:2 fluorotelomer alcohol,NA,NA,NA,1,"Reaction_notes: Carboxylic acid ester to carboxylic acid; Temp(degC): 50; Raw_Data: 3.10 days, 5.01 days, 4.99 days; HalfLife_calc(days): 4.36666666666667; Notes_data: Table 1; average of half-lives reported for three soils"
3625095,8:2 Fluorotelomer stearate monoester,CCCCCCCCCCCCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,69619,8:2 fluorotelomer alcohol,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es203978g,"Dasu et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,CCCCCCCCCCCCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer stearate monoester to 8:2 fluorotelomer alcohol,NA,NA,NA,1,Reaction_notes: Carboxylic acid ester to carboxylic acid; Temp(degC): 22 +/- 2; Raw_Data: 10.3 days; HalfLife_calc(days): 10.3; Notes_data: Reported half-life in agricultural soil microcosm; Fig. 2
14169491,bis(nonafluorobutyl)phosphinic acid ,OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,14452717,"1,1,2,2,3,3,4,4,4-nonafluorobutylphosphonic acid",OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/ic00238a006,"Mahmood and Shreeve, 1986",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,N/A,"OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F bis(nonafluorobutyl)phosphinic acid  to 1,1,2,2,3,3,4,4,4-nonafluorobutylphosphonic acid",NA,NA,NA,1,Reaction_notes: Diperfluorophosphinate to perfluorophosphonate; Temp(degC): 150; Raw_Data: 36 hr (150 degC); HalfLife_calc(days): 5076.54151487037; Notes_data: 36 hr (150 degC); Temperature correction to 25degC using assumed ?H of 16.3 kcal/mol
14550408,"Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate",OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,14250578,"(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxyphosphonic acid",OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es403949z,"Lee et al, 2014",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate to (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxyphosphonic acid",NA,NA,NA,1,Reaction_notes: Diphosphate ester to monophosphate ester; Temp(degC): 23 +/- 2; Raw_Data: k = 0.342 month-1; HalfLife_calc(days): 62; Notes_data: Rate constant reported in paper
14550408,"Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate",OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,14250578,"(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxyphosphonic acid",OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es403949z,"Lee et al, 2014",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate to (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxyphosphonic acid",NA,NA,NA,1,Reaction_notes: Diphosphate ester to monophosphate ester; Temp(degC): 23 +/- 2; Raw_Data: k = 0.342 month-1; HalfLife_calc(days): 62; Notes_data: Rate constant reported in paper
172915002,"2H,8H-2-oxirane-8-PFUDoA ",OC(=O)\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1OC1(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,172915004,"(2Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid",OC(C(O)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(\F)=C\C(O)=O,10.1007/s00253-010-2815-9,"Arakaki et al., 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aqueous solution,"OC(=O)\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1OC1(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OC(C(O)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(\F)=C\C(O)=O 2H,8H-2-oxirane-8-PFUDoA  to (2Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid",NA,NA,NA,1,Reaction_notes: Epoxide to diol_PTP; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): 4; Notes_data: Not possible to determine the rate for this reaction from the data in the paper; rank assignment based on the assumption that the rate is similar to the rate of the first two steps in the degradation pathway for DTFA.
10994425,2-(Perfluorooctyl)ethanoic acid,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,11733192,8:2 FTUCA,[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b03379,"Washington et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2-(Perfluorooctyl)ethanoic acid to 8:2 FTUCA,NA,NA,NA,1,Reaction_notes: Fluorotelomer acid to unsaturated telomer acid; Temp(degC): N/A; Raw_Data: NA; HalfLife_calc(days): 0.49; Notes_data: Estimated half-life of 11.7 hours based on data in Washington et al (2015)
11783764,2-(Perfluorohexyl)ethanoic acid,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,86290106,6:2 FTUCA,[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2014.02.068,"Ruan et al., 2014",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat microsomes,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2-(Perfluorohexyl)ethanoic acid to 6:2 FTUCA,NA,NA,NA,1,Reaction_notes: Fluorotelomer acid to unsaturated telomer acid; Temp(degC): 37; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
74888,"1H,1H,2H,2H-Perfluorooctyl iodide",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,Hydrolysis,69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es4018128,"Ruan et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1H,1H,2H,2H-Perfluorooctyl iodide to 6:2 FTOH",NA,NA,NA,1,Reaction_notes: Fluorotelomer iodide to fluorotelomer alcohol; Temp(degC): 22 +/- 3; Raw_Data: NA; HalfLife_calc(days): 10; Notes_data: Based on 6:2 FTI disappearance in Fig. 3A
165362581,"Toluene-2,4-di(8:2fluorotelomerurethane) ",[H]N(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=C(C)C=CC(NC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1,Hydrolysis,122673353,[3-(methoxycarbonylamino)-4-methylphenyl]carbamic acid,[H]N(C(=O)OC)C1=C(C)C=CC(NC(O)=O)=C1,10.1016/j.chemosphere.2015.11.021,"Dasu and Lee., 2016",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"[H]N(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=C(C)C=CC(NC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1>[Hydrolysis]>[H]N(C(=O)OC)C1=C(C)C=CC(NC(O)=O)=C1 Toluene-2,4-di(8:2fluorotelomerurethane)  to [3-(methoxycarbonylamino)-4-methylphenyl]carbamic acid",NA,NA,NA,1,"Reaction_notes: Fluorotelomer urethane to fluorotelomer alcohol; Temp(degC): 22 +/- 2; Raw_Data: 3 to 5 months; HalfLife_calc(days): 120; Notes_data: Abstract: ""Kinetic modeling estimated half-lives for FTU (aromaticbackbone) and HMU (aliphaticbackbone) in the forest soil to be 3-5 months and 15.9-22.2 months, respectively."""
132839175,"Hexamethylene-1,6-di(8:2fluorotelomerurethane)",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)NCCCCCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,165362406,Hexamethylene-1-(8:2fluorotelomerurethane),OC(=O)NCCCCCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2015.11.021,"Dasu and Lee., 2016",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)NCCCCCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OC(=O)NCCCCCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Hexamethylene-1,6-di(8:2fluorotelomerurethane) to Hexamethylene-1-(8:2fluorotelomerurethane)",NA,NA,NA,1,"Reaction_notes: Fluorotelomer urethane to fluorotelomer alcohol; Temp(degC): 22 +/- 2; Raw_Data: 16 to 22 months; HalfLife_calc(days): 571.5; Notes_data: Abstract: ""Kinetic modeling estimated half-lives for FTU (aromaticbackbone) and HMU (aliphaticbackbone) in the forest soil to be 3-5 months and 15.9-22.2 months, respectively."""
102051058,"1H,1H,2H,2H,8H,8H-perfluoroddodecanoic acid ",[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C([H])([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,165362410,"2H,8H-2,8-PFUDoA",[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(\[H])=C(/F)C(F)(F)C(F)(F)C(F)(F)F,10.1007/s00253-017-8538-4,"Arakaki et al., 2017",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,activated sludge,"[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C([H])([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(\[H])=C(/F)C(F)(F)C(F)(F)C(F)(F)F 1H,1H,2H,2H,8H,8H–perfluoroddodecanoic acid  to 2H,8H-2,8-PFUDoA",NA,NA,NA,1,Reaction_notes: Hydrodefluorination of PFC chain; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Redo from Fig S3(b)
101511824,"[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]phosphonic  acid",OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,74883,4:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es9028183,"Lee et al., 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,wastewater and sludge with continuous purging,"OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F [(3,3,4,4,5,5,6,6,6?Nonafluorohexyl)oxy]phosphonic  acid to 4:2 FTOH",NA,NA,NA,1,Reaction_notes: Monophosphate ester to alcohol; Temp(degC): 60; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Fig. 3a shows disappearance of 4:2 monoPAP due to biotransformation and volatilization; Fig. S5 suggests significant amount of loss due to volatilization
14250578,6:2 Fluorotelomer phosphate monoester,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es9028183,"Lee et al., 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,wastewater and sludge with continuous purging,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Fluorotelomer phosphate monoester to 6:2 FTOH,NA,NA,NA,1,"Reaction_notes: Monophosphate ester to alcohol; Temp(degC): 60; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Fig. 2a, 2c, & 3b shows disappearance of 6:2 monoPAP due to biotransformation and volatilization; Fig. S5 suggests significant amount of loss due to volatilization"
10143739,2-(Perfluorooctyl)ethyl dihydrogen phosphate ,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es9028183,"Lee et al., 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,wastewater and sludge with continuous purging,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2-(Perfluorooctyl)ethyl dihydrogen phosphate  to 8:2 FTOH,NA,NA,NA,1,Reaction_notes: Monophosphate ester to alcohol; Temp(degC): 60; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Fig. 3c shows disappearance of 8:2 monoPAP due to biotransformation and volatilization; Fig. S5 suggests significant amount of loss due to volatilization
93767,10:2 Fluorotelomer dihydrogen phosphate,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,70083,10:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es9028183,"Lee et al., 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,wastewater and sludge with continuous purging,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 10:2 Fluorotelomer dihydrogen phosphate to 10:2 FTOH,NA,NA,NA,1,Reaction_notes: Monophosphate ester to alcohol; Temp(degC): 60; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Fig. 3d shows disappearance of 10:2 monoPAP due to biotransformation and volatilization; Fig. S5 suggests significant amount of loss due to volatilization
9883,Trifluoro(trifluoromethyl)oxirane,FC(F)(F)C1(F)OC1(F)F,Hydrolysis,2833812,"3,3,3-trifluoro-2,2-dihydroxypropanoic acid",OC(=O)C(O)(O)C(F)(F)F,10.1016/j.jfluchem.2018.04.013,"Kutsuna et al., 2018",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aqueous solution,"FC(F)(F)C1(F)OC1(F)F>[Hydrolysis]>OC(=O)C(O)(O)C(F)(F)F Trifluoro(trifluoromethyl)oxirane to 3,3,3-trifluoro-2,2-dihydroxypropanoic acid",NA,NA,NA,1,Reaction_notes: Perfluorinated epoxide to alpha keto carboxylic acid; Temp(degC): 25.05; Raw_Data: kn = 4.2 x 10-3 s-1; kb = 0.19 M-1 s-1; HalfLife_calc(days): 0.00191011917137432; Notes_data: Reported hydrolysis rate constants at 298.2 K in section 2.3 and conclusions
69785,Perfluorooctanesulfonamide ,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,74483,PFOS,OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es304336r ,"Benskin et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,marine sediment,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Perfluorooctanesulfonamide  to PFOS,NA,NA,NA,1,"Reaction_notes: Sulfonamide to sulfonate; Temp(degC): 25; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: based on Table 1, half-life for FOSA"
112704358,2-acetamidobenzenesulfonyl fluoride ,CC(=O)NC1=C(C=CC=C1)S(F)(=O)=O,Hydrolysis,410461,2-acetamidobenzenesulfonic acid,CC(=O)NC1=C(C=CC=C1)S(O)(=O)=O,10.1021/jo00831a024,"Aberlin and Bunton, 1970",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,dioxane/water (40:60 v/v),CC(=O)NC1=C(C=CC=C1)S(F)(=O)=O>[Hydrolysis]>CC(=O)NC1=C(C=CC=C1)S(O)(=O)=O 2-acetamidobenzenesulfonyl fluoride  to 2-acetamidobenzenesulfonic acid,NA,NA,NA,1,"Reaction_notes: Sulfonyl fluoride to sulfonate; Temp(degC): 45; Raw_Data: k = 6.24 x 107 s-1; ?H = 16.3 kcal/mol; HalfLife_calc(days): 72.4800366940745; Notes_data: First-order hydrolysis rate constant from Table 1, measured at 45degC; Temperature correction to 25degC using ?H of 16.3 kcal/mol from Table 2"
160613,"1,2,2,2-Tetrafluoroethanesulfonyl fluoride",FC(C(F)(F)F)S(F)(=O)=O,Hydrolysis,53438102,"1,2,2,2-tetrafluoroethanesulfonic acid",OS(=O)(=O)C(F)C(F)(F)F,10.1002/anie.197205831,"Knunyants and Sokolski, 1972",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aqueous solution,"FC(C(F)(F)F)S(F)(=O)=O>[Hydrolysis]>OS(=O)(=O)C(F)C(F)(F)F 1,2,2,2-Tetrafluoroethanesulfonyl fluoride to 1,2,2,2-tetrafluoroethanesulfonic acid",NA,NA,NA,1,"Reaction_notes: Sulfonyl fluoride to sulfonate; Temp(degC): 40-50; Raw_Data: kb = 923 L mol-1 s-1; HalfLife_calc(days): 0.0869180586352807; Notes_data: Second-order alkaline hydrolysis rate constant from Table 3, mneasured at 25degC and pH 10.0"
12643061,"1-chloro-1,2,2,2-tetrafluoroethanesulfonyl fluoride",FC(F)(F)C(F)(Cl)S(F)(=O)=O,Hydrolysis,12574726,"1-chloro-1,2,2,2-tetrafluoroethanesulfonic acid",OS(=O)(=O)C(F)(Cl)C(F)(F)F,10.1002/anie.197205831,"Knunyants and Sokolski, 1972",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aqueous solution,"FC(F)(F)C(F)(Cl)S(F)(=O)=O>[Hydrolysis]>OS(=O)(=O)C(F)(Cl)C(F)(F)F 1?chloro?1,2,2,2?tetrafluoroethanesulfonyl fluoride to 1-chloro-1,2,2,2-tetrafluoroethanesulfonic acid",NA,NA,NA,1,"Reaction_notes: Sulfonyl fluoride to sulfonate; Temp(degC): 40-50; Raw_Data: kb = 3.3 L mol-1 s-1; HalfLife_calc(days): 24.3107176122315; Notes_data: Second-order alkaline hydrolysis rate constant from Table 3, mneasured at 25degC and pH 10.0"
5375714,"(1E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-ene",[H]\C(I)=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,13204834,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooctan-2-ol",OC(CI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es4018128,"Ruan et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"[H]\C(I)=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OC(CI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F (1E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-ene to 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooctan-2-ol",NA,NA,NA,1,Reaction_notes: Unsaturated fluorotelomer iodide to beta hydroxy fluorotelomer iodide-PTP; Temp(degC): 22 +/- 3; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
77797,N-Ethylperfluorooctanesulfonamide,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydroxylation,14496522,FOSE,OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es304336r,"Benskin et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic sediment,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydroxylation]>OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F N-Ethylperfluorooctanesulfonamide to FOSE,NA,NA,NA,1,"Reaction_notes: N-Alkyl sulfonamide to N-alkyl sulfonamide alcohol_PTP; Temp(degC): 25; Raw_Data: NA; HalfLife_calc(days): 45; Notes_data: Based on fit to concentration profiles in Fig. 1, half-life for EtFOSA is roughly 30 to 60 days"
165362417,7:3 FTUUCA,OC(=O)\C=C\C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydroxylation,165362583,beta-OH 7:3 FTUCA,OC(CC(O)=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b03379,"Washington et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,OC(=O)\C=C\C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydroxylation]>OC(CC(O)=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7:3 FTUUCA to ?-OH 7:3 FTUCA,NA,NA,NA,1,"Reaction_notes: Unsaturated fluorotelomer 2,4-dienoic acid to beta-hydroxy fluorotelomer acid; Temp(degC): N/A; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA"
101567675,5:3 Fluorotelomer unsaturated carboxylic acid,[H]\C(=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,Hydroxylation,101567676,beta-OH 5:3 FTCA ,[H]C(C(O)C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2011.12.056,"Wang et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,activated sludge,[H]\C(=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O>[Hydroxylation]>[H]C(C(O)C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 5:3 Fluorotelomer unsaturated carboxylic acid to ?-OH 5:3 FTCA ,NA,NA,NA,1,"Reaction_notes: Unsaturated Fluorotelomer acid to alpha hydroxy fluorotelomer acid; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): 3; Notes_data: Based on Fig. 4, using parent degradation rate from Fig. 2a"
101399030,7:3 Fluorotelomer unsaturated carboxylic acid,C(=C/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,Hydroxylation,172915005,7:3 FTCA 2-OH,[H]C(C(O)C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2009.01.033,"Wang et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,C(=C/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O>[Hydroxylation]>[H]C(C(O)C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7:3 Fluorotelomer unsaturated carboxylic acid to 7:3 FTCA 2-OH,NA,NA,NA,1,Reaction_notes: Unsaturated Fluorotelomer acid to beta hydroxy fluorotelomer acid; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Table 2: 3-OH-7-3 Acid detected in incubation with 7:3 FTUCA
10507011,FOSAA,OC(=O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,N-Deacetylation,69785,FOSA,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es702866c,"Rhoads et al., 2008",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic activated sludge,OC(=O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[N-Deacetylation]>NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F FOSAA to FOSA,NA,NA,NA,1,"Reaction_notes: N-acetyl sulfonamide to sulfonamide  ; Temp(degC): 30; Raw_Data: 1.89 days; HalfLife_calc(days): 1.89; Notes_data: Table 2, reported half-life"
18134,EtFOSAA,CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,N-Deacetylation,77797,EtFOSA,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es304336r,"Benskin et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,marine sediments,CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[N-Deacetylation]>CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F EtFOSAA to EtFOSA,NA,NA,NA,1,"Reaction_notes: N-acetyl, N-alkyl sulfonamide to N-alkyl sulfonamide; Temp(degC): 25; Raw_Data: NA; HalfLife_calc(days): 45; Notes_data: Based on shape of concentration profile in Fig. 1, half-life for EtFOSAA transformation is similar to that of EtFOSA, roughly 30 to 60 days"
77797,EtFOSA,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,N-Deacetylation,69785,FOSA,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es304336r,"Benskin et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic sediment,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[N-Deacetylation]>NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F EtFOSA to FOSA,NA,NA,NA,1,"Reaction_notes: N-Alkyl sulfonamide to N-alkyl sulfonamide alcohol_PTP; Temp(degC): 25; Raw_Data: NA; HalfLife_calc(days): 45; Notes_data: Based on fit to concentration profiles in Fig. 1, half-life for EtFOSA is roughly 30 to 60 days"
165362583,beta-OH 7:3 FTUCA,OC(CC(O)=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,165362411,beta-Keto 7:3 FTUCA,OC(=O)CC(=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b03379,"Washington et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,OC(CC(O)=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)CC(=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ?-OH 7:3 FTUCA to ?-Keto 7:3 FTUCA,NA,NA,NA,1,Reaction_notes:  Beta hydroxy gamma-delta unsaturated fluorotelomer acid to beta keto fluorotelomer acid_PTP; Temp(degC): N/A; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
13081654,7:2 sFluorotelomer alcohol,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,12603809,7:2 FT Ketone,CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2009.01.033,"Wang et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7:2 sFluorotelomer alcohol to 7:2 FT Ketone,NA,NA,NA,1,Reaction_notes: Alcohol to ketone; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): 15; Notes_data: Estimated based on disappearance of 7:2 sFTOH after precursors degrade in Fig. 3A and 3C
172915004,"(2Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid",OC(C(O)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(\F)=C\C(O)=O,Oxidation,67632,heptafluorobutanoyl fluoride,FC(=O)C(F)(F)C(F)(F)C(F)(F)F,10.1007/s00253-010-2815-9,"Arakaki et al., 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,N/A,"OC(C(O)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(\F)=C\C(O)=O>[Oxidation]>FC(=O)C(F)(F)C(F)(F)C(F)(F)F (2Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid to heptafluorobutanoyl fluoride",NA,NA,NA,1,Reaction_notes: Alpha fluoro diol to acid fluoride and aldehyde with C-C bond cleavage_PTP; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
172915003,"4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-hydroxynonanoic acid",OC(CC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,165362413,"4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-oxononanoic acid",OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b03379,"Washington et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"OC(CC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-hydroxynonanoic acid to 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-oxononanoic acid",NA,NA,NA,1,Reaction_notes: Alpha hydroxy fluorotelomer aldehyde to alpha hydroxy fluorotelomer carboxylic acid_PTP; Temp(degC): N/A; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
172915003,3-OH 7:3 FTCA,[H]C(O)(CC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,101523657,3-keto 7:3 FTCA,OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b03379,"Washington et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,[H]C(O)(CC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 3-OH 7:3 FTCA to 3-keto 7:3 FTCA,NA,NA,NA,1,Reaction_notes: Beta hydroxy fluorotelomer acid to beta keto fluorotelomer acid_PTP; Temp(degC): N/A; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
101523657,"3-Oxo-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic ",OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,9554,PFOA,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b03379,"Washington et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 3-Oxo-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic  to PFOA",NA,NA,NA,1,"Reaction_notes: Beta carboxy ketone to methyl ketone; Temp(degC): N/A; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Figure 5, proposed transformation product"
165362411,beta-Keto 7:3 FTUCA,OC(=O)CC(=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,13433166,uPFOA,OC(=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b03379,"Washington et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,OC(=O)CC(=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ?-Keto 7:3 FTUCA to uPFOA,NA,NA,NA,1,Reaction_notes: Beta oxidation of beta keto gamma-delta unsaturated fluorotelomer acid_PTP; Temp(degC): N/A; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,11759813,Perfluoroheptanal,[H]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2012.06.035,"Zhao et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic sediment culture,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>[H]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 FTOH to Perfluoroheptanal,NA,NA,NA,1,Reaction_notes: Fluorotelomer alcohol to fluorotelomer aldehyde; Temp(degC): 50; Raw_Data: 1.8 days; HalfLife_calc(days): 1.8; Notes_data: Reported as 1.8 d in section 3.2
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,10095866,8:2 FTAL,[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2009.01.033,"Wang et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 FTOH to 8:2 FTAL,NA,NA,NA,1,Reaction_notes: Fluorotelomer alcohol to fluorotelomer aldehyde; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): 1.2; Notes_data: Estimated from disappearance of 8:2 FTOH in Fig. 3A; Sassafras soil
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,10994425,8:2 FTCA,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2009.01.033,"Wang et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 FTOH to 8:2 FTCA,NA,NA,NA,1,Reaction_notes: Fluorotelomer alcohol to fluorotelomer aldehyde; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): 1.2; Notes_data: Estimated from disappearance of 8:2 FTOH in Fig. 3A; Sassafras soil
18994450,5:2 sFTOH,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,75921,nonafluoropentanoic acid,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2012.06.035,"Zhao et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic sediment,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 5:2 sFTOH to nonafluoropentanoic acid,NA,NA,NA,1,Reaction_notes: Fluorotelomer alcohol to fluorotelomer carboxylic acid with loss of CF2 and methyl groups; Temp(degC): 50; Raw_Data: NA; HalfLife_calc(days): 97; Notes_data: Estimated from 5:2 sFTOH disappearance after complete degradation of 6:2 FTOH parent in Fig. 3B
69537,6:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,11783764,2-(Perfluorohexyl)ethanoic acid,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2012.06.035,"Zhao et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic sediment culture,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 FTOH to 2-(Perfluorohexyl)ethanoic acid,NA,NA,NA,1,Reaction_notes: Fluorotelomer alcohol to fluorotelomer aldehyde; Temp(degC): 50; Raw_Data: 1.8 days; HalfLife_calc(days): 1.8; Notes_data: Reported as 1.8 d in section 3.2
18994450,5:2 sFTOH,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,67542,undecafluorohexanoic acid,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2012.06.035,"Zhao et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic sediment,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 5:2 sFTOH to undecafluorohexanoic acid,NA,NA,NA,1,Reaction_notes: Fluorotelomer alcohol to fluorotelomer carboxylic acid with loss of CF2 and methyl groups; Temp(degC): 50; Raw_Data: NA; HalfLife_calc(days): 97; Notes_data: Estimated from 5:2 sFTOH disappearance after complete degradation of 6:2 FTOH parent in Fig. 3B
11035876,6:2 sFTOH,[H]C(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,67818,PFHpA,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.scitotenv.2018.08.012,"Shaw et al., 2019",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,bacterial culture,[H]C(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 sFTOH to PFHpA,NA,NA,NA,1,Reaction_notes: Fluorotelomer alcohol to fluorotelomer carboxylic acid with loss of methyl group; Temp(degC): 30; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
2776269,6:2 FTAL,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=O,Oxidation,11783764,6:2 FTCA,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es4000824,"Zhang et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,WWTP digester sludge,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=O>[Oxidation]>OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 FTAL to 6:2 FTCA,NA,NA,NA,1,Reaction_notes: Fluorotelomer aldehyde to fluorotelomer carboxylic acid; Temp(degC): 35; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
10095866,8:2 FTAL,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=O,Oxidation,10994425,8:2 FTCA,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.cbi.2005.06.007   ,"Martin et al., 2005",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,pure water,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=O>[Oxidation]>OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 FTAL to 8:2 FTCA,NA,NA,NA,1,Reaction_notes: Fluorotelomer aldehyde to fluorotelomer carboxylic acid; Temp(degC): 37; Raw_Data: NA; HalfLife_calc(days): 0.0416666666666667; Notes_data: 8:2 FTAL diminished by 93% in 90 min in pure water at 37degC
14632790,5:3 FTCA,OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,101567675,5:3 FTUCA ,[H]\C(=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,10.1016/j.chemosphere.2011.12.056,"Wang et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,activated sludge,OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>[H]\C(=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O 5:3 FTCA to 5:3 FTUCA ,NA,NA,NA,1,"Reaction_notes: Fluorotelomer carboxylic acid to 2,3-unsaturated fluorotelomer carboxylic acid; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): 151; Notes_data: Based on 5:3 FTCA disappearance before 56 days in Fig. 2a"
14914909,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol ",[H]C(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,165362414,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-hydroxyoctanal",[H]C(=O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es4018128,"Ruan et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"[H]C(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>[H]C(=O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol  to 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-hydroxyoctanal",NA,NA,NA,1,Reaction_notes: Fluorotelomer diol to alpha hydroxy fluorotelomer aldehyde_PTP; Temp(degC): 22 +/- 3; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
74888,"1H,1H,2H,2H-Perfluorooctyl iodide",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,Oxidation,5375714,"(1E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-ene",[H]\C(I)=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es4018128,"Ruan et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI>[Oxidation]>[H]\C(I)=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1H,1H,2H,2H-Perfluorooctyl iodide to (1E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-ene",NA,NA,NA,1,Reaction_notes: Fluorotelomer iodide to fluorotelomer alcohol; Temp(degC): 22 +/- 3; Raw_Data: NA; HalfLife_calc(days): 10; Notes_data: Based on 6:2 FTI disappearance in Fig. 3A
165362586,"30,30,31,31,32,32,33,33,34,34,35,35,35-tridecafluoro-3,6,9,12,15,18,21,24,27-nonaoxapentatriacontanal",[H]C(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,165362415,"30,30,31,31,32,32,33,33,34,34,35,35,35-tridecafluoro-3,6,9,12,15,18,21,24,27-nonaoxapentatriacontanoic acid",OC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2010.06.002,"Frömel and Knepper, 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,wastewater effluent,"[H]C(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 30,30,31,31,32,32,33,33,34,34,35,35,35-tridecafluoro-3,6,9,12,15,18,21,24,27-nonaoxapentatriacontanal to 30,30,31,31,32,32,33,33,34,34,35,35,35-tridecafluoro-3,6,9,12,15,18,21,24,27-nonaoxapentatriacontanoic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer polyethoxylate carboxylic acid to shortened fluorotelomer polyethoxylate_PTP; Temp(degC): 25; Raw_Data: NA; HalfLife_calc(days): 5; Notes_data: NA
139595002,"29-(Perfluorohexyl)-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-ol",C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,165362586,"30,30,31,31,32,32,33,33,34,34,35,35,35-tridecafluoro-3,6,9,12,15,18,21,24,27-nonaoxapentatriacontanal",[H]C(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2010.06.002,"Frömel and Knepper, 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,wastewater effluent,"C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>[H]C(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 29-(Perfluorohexyl)-3,6,9,12,15,18,21,24,27?nonaoxanonacosan?1?ol to 30,30,31,31,32,32,33,33,34,34,35,35,35-tridecafluoro-3,6,9,12,15,18,21,24,27-nonaoxapentatriacontanal",NA,NA,NA,1,Reaction_notes: Fluorotelomer polyethoxylate to fluorotelomer polyethoxylate carboxylic acid_PTP; Temp(degC): 25; Raw_Data: NA; HalfLife_calc(days): 1; Notes_data: NA
139597752,4:2 FtSOAoS,CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,139596029,"2-methyl-2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexanesulfonyl)propanamido]propane-1-sulfonic acid",CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b01219,"Harding-Majanovic et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 4:2 FtSOAoS to 2-methyl-2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexanesulfonyl)propanamido]propane-1-sulfonic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer sulfoxide to fluorotelomer sulfone; Temp(degC): 30; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
138394405,6:2 FtSOAoS,CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,138394570,"2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulfonyl)propanamido]propane-1-sulfonic acid",CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b01219,"Harding-Majanovic et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 FtSOAoS to 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulfonyl)propanamido]propane-1-sulfonic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer sulfoxide to fluorotelomer sulfone; Temp(degC): 30; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
138394414,8:2 FtSOAoS,CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,139594692,"2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanesulfonyl)propanamido]-2-methylpropane-1-sulfonic acid",CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b01219,"Harding-Majanovic et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 FtSOAoS to 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanesulfonyl)propanamido]-2-methylpropane-1-sulfonic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer sulfoxide to fluorotelomer sulfone; Temp(degC): 30; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
57709734,4:2 FtTAoS,CC(C)(CS(O)(=O)=O)NC(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,139597752,"2-methyl-2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexanesulfinyl)propanamido]propane-1-sulfonic acid",CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b01219,"Harding-Majanovic et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"CC(C)(CS(O)(=O)=O)NC(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 4:2 FtTAoS to 2-methyl-2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexanesulfinyl)propanamido]propane-1-sulfonic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer thioether to fluorotelomer sulfoxide; Temp(degC): 30; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
57257889,6:2 FtTAoS,CC(C)(CS(O)(=O)=O)NC(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,138394405,"2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulfinyl)propanamido]propane-1-sulfonic acid",CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b01219,"Harding-Majanovic et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"CC(C)(CS(O)(=O)=O)NC(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 FtTAoS to 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulfinyl)propanamido]propane-1-sulfonic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer thioether to fluorotelomer sulfoxide; Temp(degC): 30; Raw_Data: NA; HalfLife_calc(days): 5; Notes_data: Based on 6:2 FtTAoS disappearance in Fig. 1A
15936166,8:2 FtTAoS,CC(C)(CS(O)(=O)=O)NC(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,138394414,"2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanesulfinyl)propanamido]-2-methylpropane-1-sulfonic acid",CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b01219,"Harding-Majanovic et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"CC(C)(CS(O)(=O)=O)NC(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>CC(C)(CS(O)(=O)=O)NC(=O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 FtTAoS to 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanesulfinyl)propanamido]-2-methylpropane-1-sulfonic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer thioether to fluorotelomer sulfoxide; Temp(degC): 30; Raw_Data: NA; HalfLife_calc(days): 5; Notes_data: Based on 8:2 FtTAoS disappearance in Fig. 1B
12603809,Methyl Pentadecafluoroheptyl Ketone ,CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,85651307,"2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctanoic acid",[H]C(F)(C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2009.01.033,"Wang et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>[H]C(F)(C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Methyl Pentadecafluoroheptyl Ketone  to 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctanoic acid",NA,NA,NA,1,Reaction_notes: Hydrodefluorination with alpha oxidation; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): 15; Notes_data: Estimated based on disappearance of 7:2 FTK after precursors degrade in Fig. 3A and 3C
12603809,Methyl Pentadecafluoroheptyl Ketone ,CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,85651307,HPFOA,[H]C(F)(C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2009.01.033,"Wang et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>[H]C(F)(C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Methyl Pentadecafluoroheptyl Ketone  to HPFOA,NA,NA,NA,1,Reaction_notes: Hydrodefluorination with alpha oxidation; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): 15; Notes_data: Estimated based on disappearance of 7:2 FTK after precursors degrade in Fig. 3A and 3C
13433166,"2,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooct-2-enoic acid ",OC(=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,67542,PFHxA,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b03379,"Washington et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"OC(=O)C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooct-2-enoic acid  to PFHxA",NA,NA,NA,1,Reaction_notes: Hydrodefluorination with beta oxidation; Temp(degC): N/A; Raw_Data: NA; HalfLife_calc(days): 3.5; Notes_data: Estimated half-life of 3.5 days based on data in Washington et al (2015)
74322,N-Ethyl-N-(2-hydroxyethyl)perfluorooctane sulfonamide,CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,22286931,"(N-methyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetic acid",CN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1002/etc.4014,"Lange et al., 2018",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,anaerobic digestor sludge,"CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>CN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F N-Ethyl-N-(2-hydroxyethyl)perfluorooctane sulfonamide to (N-methyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetic acid",NA,NA,NA,1,"Reaction_notes: N-Alky sulfonamide alcohol to N-alkyl sulfonamide carboxylic acid; Temp(degC): 20-26; Raw_Data: NA; HalfLife_calc(days): 1860; Notes_data: Table 3, reported half-life based on total product formation"
118688,2-(N-(Perfluorobutylsulfonyl)-N-methylamino)ethanol,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,165362416,"{methyl[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfanyl]amino}acetic acid",CN(CC(O)=O)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1002/etc.4014,"Lange et al., 2018",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,anaerobic digestor sludge,"CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>CN(CC(O)=O)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2-(N-(Perfluorobutylsulfonyl)-N-methylamino)ethanol to {methyl[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfanyl]amino}acetic acid",NA,NA,NA,1,"Reaction_notes: N-Alkyl sulfonamide alcohol to N-alkyl sulfonamide carboxylic acid; Temp(degC): 20-26; Raw_Data: NA; HalfLife_calc(days): 35.8; Notes_data: Table 3, reported half-life"
110548,Perfluorooctanesulfinic acid,OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,74483,PFOS,OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es702866c,"Rhoads et al., 2008",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic activated sludge,OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Perfluorooctanesulfinic acid to PFOS,NA,NA,NA,1,"Reaction_notes: Sulfinic acid to sulfonic acid; Temp(degC): 30; Raw_Data: NA; HalfLife_calc(days): 0.73; Notes_data: Table 2, reported half-life"
101399030,7:3 FTUCA,C(=C/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O,Reduction,2783376,7:3 FTCA,OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2009.01.033,"Wang et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,C(=C/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\C(=O)O>[Reduction]>OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7:3 FTUCA to 7:3 FTCA,NA,NA,NA,1,Reaction_notes: Unsaturated Fluorotelomer acid to beta hydroxy fluorotelomer acid; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Table 2: 3-OH-7-3 Acid detected in incubation with 7:3 FTUCA
5708519,3:3 FTUCA,C(=C/C(C(C(F)(F)F)(F)F)(F)F)\C(=O)O,Reduction,2774909,3:3 FTCA,OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2011.12.056,"Wang et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,activated sludge; pure water,C(=C/C(C(C(F)(F)F)(F)F)(F)F)\C(=O)O>[Reduction]>OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F 3:3 FTUCA to 3:3 FTCA,NA,NA,NA,1,"Reaction_notes: 2,3-Unsaturated fluorotelomer carboxylic acid to fluorotelomer carboxylic acid; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Reaction 7 in Fig. 5; not possible to determine half-life from the data in the paper"
101567675,5:3 FTUCA ,OC(=O)\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,14632790,5:3 FTCA,OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1099/mic.0.068932-0,"Van Hamme et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,bacterial culture,OC(=O)\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 5:3 FTUCA  to 5:3 FTCA,NA,NA,NA,1,"Reaction_notes: 2,3-Unsaturated fluorotelomer carboxylic acid to fluorotelomer carboxylic acid; Temp(degC): 30; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Reaction shown in Fig. 6; not possible to determine half-life from the data in the paper"
87586550,5:2 fluorotelomer unsaturated acid,OC(=O)\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,165362589,4:3 FTUCA,[H]\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2011.12.056,"Wang et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,activated sludge,OC(=O)\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>[H]\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 5:2 fluorotelomer unsaturated acid to 4:3 FTUCA,NA,NA,NA,1,Reaction_notes: Beta fluoro unsaturated telomer acid to beta H unsaturated telomer acid; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Reaction 6 in Fig. 5; not possible to determine half-life from the data in the paper
11733192,8:2 FTUCA,[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,101399030,7:3 FTUCA,[H]\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.5b03379,"Washington et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>[H]\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 FTUCA to 7:3 FTUCA,NA,NA,NA,1,Reaction_notes: Beta fluoro unsaturated telomer acid to beta H unsaturated telomer acid; Temp(degC): N/A; Raw_Data: NA; HalfLife_calc(days): 11.8; Notes_data: Estimated half-life of 11.8 days based on data in Washington et al (2015)
102213916,"0,1-chloroperfluoropolyether carboxylate",OC(=O)C(F)(F)OC(F)(F)C(F)(OC(F)(F)C(F)(Cl)C(F)(F)F)C(F)(F)F,Reduction,172915006,"difluoro[1,1,2,3,3,3-hexafluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)propoxy]acetic acid",[H]C(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(O)=O,10.1021/acs.est.1c06126,"Evich et al, 2022",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"OC(=O)C(F)(F)OC(F)(F)C(F)(OC(F)(F)C(F)(Cl)C(F)(F)F)C(F)(F)F>[Reduction]>[H]C(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(O)=O 0,1-chloroperfluoropolyether carboxylate to difluoro[1,1,2,3,3,3?hexafluoro?2?(1,1,2,3,3,3?hexafluoropropoxy)propoxy]acetic acid",NA,NA,NA,1,Reaction_notes: Hydrogenolysis of chlorinated perfluorinated ether_PTP; Temp(degC): N/A; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
15859812,Methyl heptafluoropropyl ketone ,CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,18994450,5:2 sFTOH,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2011.12.056,"Wang et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,activated sludge,CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Methyl heptafluoropropyl ketone  to 5:2 sFTOH,NA,NA,NA,1,Reaction_notes: Methyl ketone to alcohol; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Reaction shown in Fig. S3
12603809,Methyl Pentadecafluoroheptyl Ketone ,CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,13081654,7:2 sFTOH,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2009.01.033,"Wang et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Methyl Pentadecafluoroheptyl Ketone  to 7:2 sFTOH,NA,NA,NA,1,Reaction_notes: Hydrodefluorination with alpha oxidation; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): 15; Notes_data: Estimated based on disappearance of 7:2 FTK after precursors degrade in Fig. 3A and 3C
18134,2-(N-Ethylperfluorooctanesulfonamido)acetic acid,CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,110548,heptadecafluorooctane-1-sulfinic acid,OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es304336r,"Benskin et al., 2013",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,marine sediments,CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2-(N-Ethylperfluorooctanesulfonamido)acetic acid to heptadecafluorooctane-1-sulfinic acid,NA,NA,NA,1,"Reaction_notes: N-acetyl, N-alkyl sulfonamide to N-alkyl sulfonamide; Temp(degC): 25; Raw_Data: NA; HalfLife_calc(days): 45; Notes_data: Based on shape of concentration profile in Fig. 1, half-life for EtFOSAA transformation is similar to that of EtFOSA, roughly 30 to 60 days"
101399030,7:3 FTUCA,[H]\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,165362417,7:3 FTUUCA,OC(=O)\C=C\C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2009.01.033,"Wang et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,[H]\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>OC(=O)\C=C\C(\F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7:3 FTUCA to 7:3 FTUUCA,NA,NA,NA,1,Reaction_notes: Unsaturated Fluorotelomer acid to beta hydroxy fluorotelomer acid; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: Table 2: 3-OH-7-3 Acid detected in incubation with 7:3 FTUCA
160606,8:2 Fluorotelomer methacrylate,CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,4093,methacrylic acid,CC(=C)C(O)=O,10.1016/j.chemosphere.2014.09.077,"Royer et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>CC(=C)C(O)=O 8:2 Fluorotelomer methacrylate to methacrylic acid,NA,NA,NA,2,Reaction_notes: Carboxylic acid ester to carboxylic acid; Temp(degC): 50; Raw_Data: 15 days; HalfLife_calc(days): 15; Notes_data: Table 1
119747,8:2 Fluorotelomer acrylate,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C,Hydrolysis,6581,acrylic acid,OC(=O)C=C,10.1016/j.chemosphere.2014.09.077,"Royer et al., 2015",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C>[Hydrolysis]>OC(=O)C=C 8:2 Fluorotelomer acrylate to acrylic acid,NA,NA,NA,2,"Reaction_notes: Carboxylic acid ester to carboxylic acid; Temp(degC): 50; Raw_Data: 3.10 days, 5.01 days, 4.99 days; HalfLife_calc(days): 4.36666666666667; Notes_data: Table 1; average of half-lives reported for three soils"
3625095,8:2 Fluorotelomer stearate monoester,CCCCCCCCCCCCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,5281,stearic acid,CCCCCCCCCCCCCCCCCC(O)=O,10.1021/es203978g,"Dasu et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,CCCCCCCCCCCCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>CCCCCCCCCCCCCCCCCC(O)=O 8:2 Fluorotelomer stearate monoester to stearic acid,NA,NA,NA,2,Reaction_notes: Carboxylic acid ester to carboxylic acid; Temp(degC): 22 +/- 2; Raw_Data: 10.3 days; HalfLife_calc(days): 10.3; Notes_data: Reported half-life in agricultural soil microcosm; Fig. 2
14169491,bis(nonafluorobutyl)phosphinic acid ,OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,2775798,"1,1,1,2,2,3,3,4,4-nonafluorobutane",[H]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/ic00238a006,"Mahmood and Shreeve, 1986",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,N/A,"OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>[H]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F bis(nonafluorobutyl)phosphinic acid  to 1,1,1,2,2,3,3,4,4-nonafluorobutane",NA,NA,NA,2,Reaction_notes: Diperfluorophosphinate to perfluorophosphonate; Temp(degC): 150; Raw_Data: 36 hr (150 degC); HalfLife_calc(days): 5076.54151487037; Notes_data: 36 hr (150 degC); Temperature correction to 25degC using assumed ?H of 16.3 kcal/mol
14550408,6:2 DiPAP,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,11723125,"3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptan-1-ol",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es403949z,"Lee et al, 2014",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 DiPAP to 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptan-1-ol",NA,NA,NA,2,Reaction_notes: Diphosphate ester to monophosphate ester; Temp(degC): 23 +/- 2; Raw_Data: k = 0.342 month-1; HalfLife_calc(days): 62; Notes_data: Rate constant reported in paper
14550408,6:2 DiPAP,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,11723125,"3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptan-1-ol",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es403949z,"Lee et al, 2014",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soil microcosm,"OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 DiPAP to 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptan-1-ol",NA,NA,NA,2,Reaction_notes: Diphosphate ester to monophosphate ester; Temp(degC): 23 +/- 2; Raw_Data: k = 0.342 month-1; HalfLife_calc(days): 62; Notes_data: Rate constant reported in paper
165362581,"Toluene-2,4-di(8:2fluorotelomerurethane) ",[H]N(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=C(C)C=CC(NC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1,Hydrolysis,69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2015.11.021,"Dasu and Lee., 2016",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"[H]N(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=C(C)C=CC(NC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Toluene-2,4-di(8:2fluorotelomerurethane)  to 8:2 FTOH",NA,NA,NA,2,"Reaction_notes: Fluorotelomer urethane to fluorotelomer alcohol; Temp(degC): 22 +/- 2; Raw_Data: 3 to 5 months; HalfLife_calc(days): 120; Notes_data: Abstract: ""Kinetic modeling estimated half-lives for FTU (aromaticbackbone) and HMU (aliphaticbackbone) in the forest soil to be 3-5 months and 15.9-22.2 months, respectively."""
132839175,"Hexamethylene-1,6-di(8:2fluorotelomerurethane)",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)NCCCCCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2015.11.021,"Dasu and Lee., 2016",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aerobic soil,"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)NCCCCCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Hexamethylene-1,6-di(8:2fluorotelomerurethane) to 8:2 FTOH",NA,NA,NA,2,"Reaction_notes: Fluorotelomer urethane to fluorotelomer alcohol; Temp(degC): 22 +/- 2; Raw_Data: 16 to 22 months; HalfLife_calc(days): 571.5; Notes_data: Abstract: ""Kinetic modeling estimated half-lives for FTU (aromaticbackbone) and HMU (aliphaticbackbone) in the forest soil to be 3-5 months and 15.9-22.2 months, respectively."""
172915004,"(2Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid",OC(C(O)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(\F)=C\C(O)=O,Oxidation,67907,"2,2,3,3,3-pentafluoropropanal",[H]C(=O)C(F)(F)C(F)(F)F,10.1007/s00253-010-2815-9,"Arakaki et al., 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,N/A,"OC(C(O)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(\F)=C\C(O)=O>[Oxidation]>[H]C(=O)C(F)(F)C(F)(F)F (2Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid to 2,2,3,3,3-pentafluoropropanal",NA,NA,NA,2,Reaction_notes: Alpha fluoro diol to acid fluoride and aldehyde with C-C bond cleavage_PTP; Temp(degC): room temp; Raw_Data: NA; HalfLife_calc(days): N/A; Notes_data: NA
67717,Trifluoroacetamide,NC(=O)C(F)(F)F,Hydrolysis,6422,trifluoroacetic acid,OC(=O)C(F)(F)F,10.3891/acta.chem.scand.28a-0715   ,"Meresaar and Bratt, 1974",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aqueous solution,NC(=O)C(F)(F)F>[Hydrolysis]>OC(=O)C(F)(F)F Trifluoroacetamide to trifluoroacetic acid,NA,NA,NA,1,Reaction_notes: Amide to carboxylic acid; Temp(degC): room temp; Raw_data: 470 M-1 min-1HalfLife_calc(days): 6.171135907311; Notes_data: Reported second-order rate constant for base-catalyzed hydrolysis in Table 1
119747,8:2 Fluorotelomer acrylate ,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C,Hydrolysis,6581,acrylic acid,[H]C([H])=C([H])C(O)=O,10.1002/etc.348,"Butt et al., 2010c",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout liver S9 fraction; microbial microcosm,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C>[Hydrolysis]>[H]C([H])=C([H])C(O)=O 8:2 Fluorotelomer acrylate  to acrylic acid,NA,NA,NA,2,"Reaction_notes: Carboxylic acid ester to carboxylic acid; Temp(degC): 18; Raw_data: Vmax = 415 pmol/min.mg, Km = 342 nMHalfLife_calc(days): 0.000793361230761383; Notes_data: NA"
13081654,7:2 Secondary fluorotelomer alcohol,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,9554,perfluorooctanoic acid,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1093/toxsci/kfm230,"Nabb et al., 2007",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mammalian heptocytes and microcosm,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7:2 Secondary fluorotelomer alcohol to perfluorooctanoic acid,NA,NA,NA,1,Reaction_notes: Glucuronide-fluorotelomer sec-alcohol conjugate formation; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
13081654,7:2 Secondary fluorotelomer alcohol,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,9554,perfluorooctanoic acid,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1093/toxsci/kfm230,"Nabb et al., 2007",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mammalian heptocytes and microcosm,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7:2 Secondary fluorotelomer alcohol to perfluorooctanoic acid,NA,NA,NA,1,Reaction_notes: Glucuronide-fluorotelomer sec-alcohol conjugate formation; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
101523657,"3-Oxo-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid",OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,9554,perfluorooctanoic acid,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es100702a,"Butt et al., 2010a",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 3-Oxo-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid to perfluorooctanoic acid",NA,NA,NA,1,Reaction_notes: Beta carboxy ketone to methyl ketone; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
5206,Sevoflurane,FCOC(C(F)(F)F)C(F)(F)F,O-Demethylation,13529,hexafluoroisopropanol,[H]OC(C(F)(F)F)C(F)(F)F,10.1097/00000542-199506000-00008   ,"Kharasch et al., 1995",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,human blood,FCOC(C(F)(F)F)C(F)(F)F>[O-Demethylation]>[H]OC(C(F)(F)F)C(F)(F)F Sevoflurane to hexafluoroisopropanol,NA,NA,NA,1,Reaction_notes: Fluoromethyl ether to secondary alcohol; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
74322,N-Ethyl perfluorooctane sulfonamido ethanol ,CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,18134,"(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetic acid",CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es404867w   ,"Peng et al., 2014",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Japenese medaka,"CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F N-Ethyl perfluorooctane sulfonamido ethanol  to (N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetic acid",NA,NA,NA,1,Reaction_notes: N-Alkyl sulfonamide alcohol to N-alkyl sulfonamide carboxylic acid; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Table 1; elimination half-life of N-EtFOSe reported as 2.8 days (includes both depuration and transformation)
18994450,5:2 Secondary fluorotelomer alcohol,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,67542,undecafluorohexanoic acid,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.envpol.2019.113513   ,"Zhang et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 5:2 Secondary fluorotelomer alcohol to undecafluorohexanoic acid,NA,NA,NA,1,Reaction_notes: Fluorotelomer alcohol to fluorotelomer carboxylic acid with loss of methyl group; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Not possible to estimate half-life
71363384,Diperfluoro-phosphinate(C6/C6 PFPiA),OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,67730,"1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexane",FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es204533m   ,"Lee et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Diperfluoro-phosphinate(C6/C6 PFPiA) to 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexane",NA,NA,NA,2,Reaction_notes: Diperfluoro-phosphinate to monoperfluoro-phosphonate; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Depuration time. Not applicable for biotransformation rate.
85871532,Diperfluoro-phosphinate,OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,67730,"1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexane",[H]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es204533m   ,"Lee et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>[H]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Diperfluoro-phosphinate to 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexane",NA,NA,NA,2,Reaction_notes: Diperfluoro-phosphinate to monoperfluoro-phosphonate; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Depuration time. Not applicable for biotransformation rate.
74888,6:2 Fluorotelomer iodide ,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,Hydrolysis,69537,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2014.02.068   ,"Ruan et al., 2014",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver microsomes,"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Fluorotelomer iodide  to 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol",NA,NA,NA,1,"Reaction_notes: Fluorotelomer iodide to fluorotelomer alcohol; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): 0.49866622177202; Notes_data: Table 3 shows 9.1 mol% total yield of stable metabolites at 360 min; however, much of the initially dosed 6:2 FTI partitioned to the headspace (69 mol% at 2 h)."
119747,8:2 Fluorotelomer acrylate ,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C,Hydrolysis,69619,8:2 fluorotelomer alcohol,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1002/etc.348,"Butt et al., 2010c",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout liver S9 fraction; microbial microcosm,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer acrylate  to 8:2 fluorotelomer alcohol,NA,NA,NA,1,"Reaction_notes: Carboxylic acid ester to carboxylic acid; Temp(degC): 18; Raw_data: Vmax = 415 pmol/min.mg, Km = 342 nMHalfLife_calc(days): 0.000793361230761383; Notes_data: NA"
3022253,8:2 Fluorotelomer phosphate diester,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,69619,8:2 fluorotelomer alcohol,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1002/etc.5060,"Cui et al.,2021",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mussels,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer phosphate diester to 8:2 fluorotelomer alcohol,NA,NA,NA,2,Reaction_notes: Diphosphate ester to monophosphate ester; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
3022253,8:2 Fluorotelomer phosphate diester,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,69619,8:2 fluorotelomer alcohol,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1002/etc.5060,"Cui et al.,2021",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mussels,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer phosphate diester to 8:2 fluorotelomer alcohol,NA,NA,NA,2,Reaction_notes: Diphosphate ester to monophosphate ester; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
10143739,8:2 Fluorotelomer phosphate monoester,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,69619,8:2 fluorotelomer alcohol,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1002/etc.5060,"Cui et al.,2021",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mussels,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer phosphate monoester to 8:2 fluorotelomer alcohol,NA,NA,NA,1,Reaction_notes: Monophosphate ester to alcohol; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
77797,N-Ethylperfluorooctanesulfonamide ,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,N-Dealkylation,69785,perfluorooctanesulfonamide,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.envpol.2018.05.046,"Zhao et al., 2018",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,earthworm,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[N-Dealkylation]>NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F N-Ethylperfluorooctanesulfonamide  to perfluorooctanesulfonamide,NA,NA,NA,1,Reaction_notes: N-alkyl sulfonamide to sulfonamide; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): 2.8; Notes_data: Table 1 gives elimination half-life of 5.3 days and transformation rate of 0.184 d-1 in sand; metabolism half-life estimated from conc vs time data in Fig. 4 for earthworm homogenates
10507011,2(perfluorooctanesulfonamido)acetic acid ,OC(=O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,N-Deacetylation,69785,perfluorooctanesulfonamide,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.envpol.2018.05.046   ,"Zhao et al., 2018",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,earthworm,OC(=O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[N-Deacetylation]>NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2(perfluorooctanesulfonamido)acetic acid  to perfluorooctanesulfonamide,NA,NA,NA,1,Reaction_notes: N-acetyl sulfonamide to sulfonamide; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
18994450,5:2 Secondary fluorotelomer alcohol,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,75921,nonafluoropentanoic acid,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.envpol.2019.113513   ,"Zhang et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 5:2 Secondary fluorotelomer alcohol to nonafluoropentanoic acid,NA,NA,NA,1,Reaction_notes: Fluorotelomer alcohol to fluorotelomer carboxylic acid with loss of methyl group; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Not possible to estimate half-life
18134,N-ethyl perfluorooctane sulfonamido acetate ,CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,N-Deacetylation,77797,sulfluramid,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es404867w   ,"Peng et al., 2014",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Japanese Medaka,CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[N-Deacetylation]>CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F N-ethyl perfluorooctane sulfonamido acetate  to sulfluramid,NA,NA,NA,1,"Reaction_notes: N-acetyl, N-alkyl sulfonamide to N-alkyl sulfonamide; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA"
13528039,Diperfluoro-phosphinate,OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,101652,"1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctane",[H]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es204533m   ,"Lee et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>[H]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Diperfluoro-phosphinate to 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctane",NA,NA,NA,2,Reaction_notes: Diperfluoro-phosphinate to monoperfluoro-phosphonate; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Depuration time. Not applicable for biotransformation rate.
9388,Perfluoroalkyl sulfonyl fluoride,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O,Reduction,110548,heptadecafluorooctane-1-sulfinic acid,OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.jhazmat.2019.121564   ,"Jin et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Glutathione,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O>[Reduction]>OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Perfluoroalkyl sulfonyl fluoride to heptadecafluorooctane-1-sulfinic acid,NA,NA,NA,1,Reaction_notes: Perfluoroalkyl sulfonyl fluoride to perfluoroalkyl sulfinic acid; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): 1.1; Notes_data: Based on Fig. 2 and formation of the GSSG dimer
20575561,"1,2,2,3,3,4,4-heptafluorocyclobutanol",OC1(F)C(F)(F)C(F)(F)C1(F)F,Hydrolysis,136533,hexafluorocyclobutan-1-one,FC1(F)C(=O)C(F)(F)C1(F)F,10.1021/ja01483a047   ,"Andreades and England, 1961",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aqueous solution,"OC1(F)C(F)(F)C(F)(F)C1(F)F>[Hydrolysis]>FC1(F)C(=O)C(F)(F)C1(F)F 1,2,2,3,3,4,4-heptafluorocyclobutanol to hexafluorocyclobutan-1-one",NA,NA,NA,1,"Reaction_notes: Alpha fluoro secondary alcohol to ketone; Temp(degC): 20; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: heptafluorocyclobutanol ""reacts vigorously and quantitatively with water to liberate HF and form hexafluorocyclobutanone hydrate"", a geminal diol that is readily converted to the carbonyl"
67814,Perfluoroalkyl sulfonyl fluoride,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O,Reduction,596595,nonafluorobutane-1-sulfinic acid,OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.jhazmat.2019.121564   ,"Jin et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Glutathione,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O>[Reduction]>OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Perfluoroalkyl sulfonyl fluoride to nonafluorobutane-1-sulfinic acid,NA,NA,NA,1,Reaction_notes: Perfluoroalkyl sulfonyl fluoride to perfluoroalkyl sulfinic acid; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): 1.1; Notes_data: Based on Fig. 2 and formation of the GSSG dimer
2774943,"1,1,2,3,3,3-Hexafluoropropyl methyl ether",COC(F)(F)C(F)(F)C(F)(F)F,O-Demethylation,2759273,heptafluoropropan-1-ol,OC(F)(F)C(F)(F)C(F)(F)F,https://dmd.aspetjournals.org/content/22/5/667   ,"Koster et al., 1994",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver microsomes,"COC(F)(F)C(F)(F)C(F)(F)F>[O-Demethylation]>OC(F)(F)C(F)(F)C(F)(F)F 1,1,2,3,3,3-Hexafluoropropyl methyl ether to heptafluoropropan-1-ol",NA,NA,NA,1,"Reaction_notes: Alpha difluoro methyl ether to alcohol; Temp(degC): 37; Raw_data: Vmax = 23.5 nmol F-/20 min x mg; KM of 1.8 ?M         HalfLife_calc(days): 0.00516173432331874; Notes_data: Pyridine-pretreated microsomes: Vmax = 23.5 nmol F-/20 min x mg, KM of 1.8 ?M, protein = 2 mg/ml; Rate of fluoride production in untreated microsomes is roughly 7 times slower (Table 1, Fig. 4)"
69537,6:2 Fluorotelomer alcohol,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,2776269,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal",[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.envpol.2019.113513   ,"Zhang et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,"OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Fluorotelomer alcohol to 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal",NA,NA,NA,1,Reaction_notes: Fluorotelomer alcohol to fluorotelomer aldehyde; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): 0.116666666666667; Notes_data: Estimated as ~2.8 hrs from fit to metabolite data for 6:2 FTOH in Table S5
13319073,"2,3,3,3-Tetrafluoropropanoyl fluoride",FC(C(F)=O)C(F)(F)F,Hydrolysis,2782609,"2,3,3,3-tetrafluoropropanoic acid",OC(=O)C(F)C(F)(F)F,https://dmd.aspetjournals.org/content/22/5/667 ,"Koster et al, 1994",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver microsomes,"FC(C(F)=O)C(F)(F)F>[Hydrolysis]>OC(=O)C(F)C(F)(F)F 2,3,3,3-Tetrafluoropropanoyl fluoride to 2,3,3,3-tetrafluoropropanoic acid",NA,NA,NA,1,"Reaction_notes: Acid fluoride to carboxylic acid; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): 0.01; Notes_data: states ""decomposes rapidly via intermediary acyl fluoride"""
101399030,7:3 Fluorotelomer unsaturated carboxylic acid,OC(=O)\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,2783376,"4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid",OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.cbi.2009.03.015   ,"Fasano et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat,"OC(=O)\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7:3 Fluorotelomer unsaturated carboxylic acid to 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid",NA,NA,NA,1,"Reaction_notes: 2,3-Unsaturated fluorotelomer carboxylic acid to fluorotelomer carboxylic acid; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA"
165362594,7:3 Fluorotelomer aldehyde ,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC=O,Oxidation,2783376,7:3 FTCA,OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1093/toxsci/kfm230   ," Nabb et al., 2007",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mammalian hepatocytes and microsomes,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC=O>[Oxidation]>OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7:3 Fluorotelomer aldehyde  to 7:3 FTCA,NA,NA,NA,1,Reaction_notes: X:3 fluorotelomer aldehyde to X:3 fluorotelomer carboxylic acid; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
9883,Hexafluoropropene oxide,FC(F)(F)C1(F)OC1(F)F,Hydrolysis,5177764,"3,3,3-trifluoro-2-oxopropanoic acid",OC(=O)C(=O)C(F)(F)F,10.1016/j.jfluchem.2018.04.013   ,"Kutsuna, 2018",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aqueous solution,"FC(F)(F)C1(F)OC1(F)F>[Hydrolysis]>OC(=O)C(=O)C(F)(F)F Hexafluoropropene oxide to 3,3,3-trifluoro-2-oxopropanoic acid",NA,NA,NA,1,Reaction_notes: Perfluorinated epoxide to alpha keto carboxylic acid; Temp(degC): 25.05; Raw_data: kn = 4.2 x 10-3 s-1; kb = 0.19 M-1 s-1HalfLife_calc(days): 0.00191011917137432; Notes_data: Reported hydrolysis rate constants at 298.2 K in section 2.3 and conclusions
74888,6:2 Fluorotelomer iodide ,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,Oxidation,5375714,"(1E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-ene",[H]\C(I)=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2014.02.068   ,"Ruan et al., 2014",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver microsomes,"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI>[Oxidation]>[H]\C(I)=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Fluorotelomer iodide  to (1E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-ene",NA,NA,NA,1,"Reaction_notes: Fluorotelomer iodide to fluorotelomer alcohol; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): 0.49866622177202; Notes_data: Table 3 shows 9.1 mol% total yield of stable metabolites at 360 min; however, much of the initially dosed 6:2 FTI partitioned to the headspace (69 mol% at 2 h)."
69619,8:2 Fluorotelomer alcohol,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,10095866,"3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanal",[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.cbi.2005.06.007   ,"Martin et al., 2005",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat hepatocytes,"OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer alcohol to 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanal",NA,NA,NA,1,"Reaction_notes: Glucuronide-fluorotelomer alcohol conjugate formation; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: After a 4 h incubation with 18uM 8:2 FTOH, 78% of the parent material had been biotransformed; however, there are three possible products formed from 8:2 FTOH."
3022253,8:2 Fluorotelomer phosphate diester,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,10143739,"(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxyphosphonic acid",OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1002/etc.5060,"Cui et al.,2021",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mussels,"OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer phosphate diester to (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxyphosphonic acid",NA,NA,NA,1,Reaction_notes: Diphosphate ester to monophosphate ester; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
67918,Perfluoroalkyl sulfonyl fluoride ,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O,Reduction,10971025,tridecafluorohexane-1-sulfinic acid,OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.jhazmat.2019.121564   ,"Jin et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Glutathione,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O>[Reduction]>OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Perfluoroalkyl sulfonyl fluoride  to tridecafluorohexane-1-sulfinic acid,NA,NA,NA,1,Reaction_notes: Perfluoroalkyl sulfonyl fluoride to perfluoroalkyl sulfinic acid; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): 0.4; Notes_data: Based on Fig. 2 and formation of the GSSG dimer
10095866,8:2 Fluorotelomer aldehyde,[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,10994425,"3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoic acid",OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es100702a,"Butt et al., 2010a",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer aldehyde to 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer aldehyde to fluorotelomer unsaturated aldehyde; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
10994425,8:2 Fluorotelomer carboxylic acid,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,11733192,"(2Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid",[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es100702a,"Butt et al., 2010a",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer carboxylic acid to (2Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer acid to unsaturated telomer acid; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
20111612,8:2 Fluorotelomer unsaturated aldehyde ,F\C(=C/C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,11733192,8:2 FTUCA,OC(=O)\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1093/toxsci/kfm230   ," Nabb et al., 2007",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mammalian hepatocytes and microsomes,F\C(=C/C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer unsaturated aldehyde  to 8:2 FTUCA,NA,NA,NA,1,Reaction_notes: Fluorotelomer unsaturated aldehyde to fluorotelomer unsaturated carboxylic acid; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
2776269,6:2 Fluorotelomer aldehyde,[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,11783764,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid",OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.envpol.2019.113513   ,"Zhang et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,"[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Fluorotelomer aldehyde to 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer aldehyde to fluorotelomer carboxylic acid; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: 6:2 FTAL was not monitored in this study due to unstable property and/or unavailabiltiy of standards
12643061,"1-chloro-1,2,2,2-tetrafluoroethanesulfonyl fluoride",FC(F)(F)C(F)(Cl)S(F)(=O)=O,Hydrolysis,12574726,"1-chloro-1,2,2,2-tetrafluoroethanesulfonic acid",OS(=O)(=O)C(F)(Cl)C(F)(F)F,10.1002/anie.197205831,Knunyants and Sokolski (1972),10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,aqueous solution,"FC(F)(F)C(F)(Cl)S(F)(=O)=O>[Hydrolysis]>OS(=O)(=O)C(F)(Cl)C(F)(F)F 1?chloro?1,2,2,2?tetrafluoroethanesulfonyl fluoride to 1?chloro?1,2,2,2?tetrafluoroethanesulfonic acid",NA,NA,NA,1,Reaction_notes: Sulfonyl fluoride to sulfonate; Temp(degC): NA; Raw_data: kb = 3.3 L mol-1 s-1HalfLife_calc(days): 24.3107176122315; Notes_data: NA
101523657,"4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxodecanoic acid",OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Decarboxylation,12603809,"3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-one",CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es100702a,"Butt et al., 2010a",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Decarboxylation]>CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxodecanoic acid to 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-one",NA,NA,NA,1,Reaction_notes: Beta carboxy ketone to methyl ketone; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
12603809,Methyl Pentadecafluoroheptyl Ketone,CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,13081654,"3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol",CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es100702a,"Butt et al., 2010a",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Methyl Pentadecafluoroheptyl Ketone to 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-ol",NA,NA,NA,1,Reaction_notes: Methyl ketone to alcohol; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
11665471,"1,1,2,3,3,3-Hexafluoropropan-1-ol",OC(F)(F)C(F)C(F)(F)F,Hydrolysis,13319073,"2,3,3,3-tetrafluoropropanoyl fluoride",FC(C(F)=O)C(F)(F)F,https://dmd.aspetjournals.org/content/22/5/667   ,"Koster et al., 1994",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver microsomes,"OC(F)(F)C(F)C(F)(F)F>[Hydrolysis]>FC(C(F)=O)C(F)(F)F 1,1,2,3,3,3-Hexafluoropropan-1-ol to 2,3,3,3-tetrafluoropropanoyl fluoride",NA,NA,NA,1,Reaction_notes: Alpha difluoro alcohol to acid fluoride; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
13528039,Diperfluoro-phosphinate,OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,13528037,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylphosphonic acid",OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es204533m   ,"Lee et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Diperfluoro-phosphinate to 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylphosphonic acid",NA,NA,NA,1,Reaction_notes: Diperfluoro-phosphinate to monoperfluoro-phosphonate; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Depuration time. Not applicable for biotransformation rate.
85871532,Diperfluoro-phosphinate,OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,13528037,"1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylphosphonic acid",OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es204533m   ,"Lee et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Diperfluoro-phosphinate to 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylphosphonic acid",NA,NA,NA,1,Reaction_notes: Diperfluoro-phosphinate to monoperfluoro-phosphonate; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Depuration time. Not applicable for biotransformation rate.
165362544,"3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecanoic acid",OC(C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Decarboxylation,14496000,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanal",[H]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.cbi.2005.06.007   ,"Martin et al., 2005",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat hepatocytes,"OC(C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Decarboxylation]>[H]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecanoic acid to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanal",NA,NA,NA,1,Reaction_notes: Alpha hydroxy fluorotelomer carboxylic acid to fluorotelomer aldehyde; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
101567675,5:3 Fluorotelomer unsaturated carboxylic acid,OC(=O)\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,14632790,"4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid",OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.envpol.2019.113513   ,"Zhang et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,"OC(=O)\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 5:3 Fluorotelomer unsaturated carboxylic acid to 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid",NA,NA,NA,1,"Reaction_notes: 2,3-Unsaturated fluorotelomer carboxylic acid to fluorotelomer carboxylic acid; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA"
71363384,Diperfluoro-phosphinate(C6/C6 PFPiA),OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,15930820,"1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylphosphonic acid",OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es204533m   ,"Lee et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Diperfluoro-phosphinate(C6/C6 PFPiA) to 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylphosphonic acid",NA,NA,NA,1,Reaction_notes: Diperfluoro-phosphinate to monoperfluoro-phosphonate; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Depuration time. Not applicable for biotransformation rate.
69619,8:2 Fluorotelomer alcohol,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,15936172,"(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxysulfonic acid",OS(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.cbi.2005.06.007   ,"Martin et al., 2005",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat hepatocytes,"OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>OS(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer alcohol to (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxysulfonic acid",NA,NA,NA,1,"Reaction_notes: Glucuronide-fluorotelomer alcohol conjugate formation; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: After a 4 h incubation with 18uM 8:2 FTOH, 78% of the parent material had been biotransformed; however, there are three possible products formed from 8:2 FTOH."
165362507,Perfluorooctane sulfonamide,NS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,19027325,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid",OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es404867w   ,"Peng et al., 2014",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Japanese Medaka,"NS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Perfluorooctane sulfonamide to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid",NA,NA,NA,1,Reaction_notes: Sulfonamide to sulfonic acid; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
165362507,Perfluorooctane sulfonamide,NS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,19027325,"2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid",OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es404867w   ,"Peng et al., 2014",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Japanese Medaka,"NS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Perfluorooctane sulfonamide to 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1-sulfonic acid",NA,NA,NA,1,Reaction_notes: Sulfonamide to sulfonic acid; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
10095866,8:2 Fluorotelomer aldehyde,[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,20111612,8:2 Fluorotelomer unsaturated aldehyde ,[H]C(=O)C(\[H])=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es100702a,"Butt et al., 2010a",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,[H]C(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>[H]C(=O)C(\[H])=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer aldehyde to 8:2 Fluorotelomer unsaturated aldehyde ,NA,NA,NA,1,Reaction_notes: Fluorotelomer aldehyde to fluorotelomer unsaturated aldehyde; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
102598504,6:2 Fluorotelomer sulfonamido propyl methyl amine,CNCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,N-Demethylation,49869204,"N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide",NCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2012.05.012,"Moe et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Blue mussel and Turbot,"CNCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[N-Demethylation]>NCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Fluorotelomer sulfonamido propyl methyl amine to N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide",NA,NA,NA,1,Reaction_notes: Fluorotelomer sulfonamide N-methyl alkylamine to fluorotelomer sulfonamide alkylamine ; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
165362502,"1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol",[H]C([H])(F)OC(C(F)(F)F)C(F)(F)S,Conjugation,54280427,"3,3,3-trifluoro-2-(fluoromethoxy)propanoic acid",[H]C([H])(F)OC(C(O)=O)C(F)(F)F,10.1021/tx9502103  ,Spraklin &Kharasch (1996),10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat,"[H]C([H])(F)OC(C(F)(F)F)C(F)(F)S>[Conjugation]>[H]C([H])(F)OC(C(O)=O)C(F)(F)F 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol to 3,3,3-trifluoro-2-(fluoromethoxy)propanoic acid",NA,NA,NA,1,Reaction_notes: Hydrolysis of sulfide conjugate to carboxylic acid; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
165362503,"(1Z)-1,3,3,3-tetrafluoro-2-(fluoromethoxy)prop-1-ene-1-thio",[H]C([H])(F)O\C(=C(\F)S)C(F)(F)F,Conjugation,54280427,"3,3,3-trifluoro-2-(fluoromethoxy)propanoic acid",[H]C([H])(F)OC(C(O)=O)C(F)(F)F,10.1021/tx9502103  ,Spraklin &Kharasch (1996),10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat,"[H]C([H])(F)O\C(=C(\F)S)C(F)(F)F>[Conjugation]>[H]C([H])(F)OC(C(O)=O)C(F)(F)F (1Z)-1,3,3,3-tetrafluoro-2-(fluoromethoxy)prop-1-ene-1-thio to 3,3,3-trifluoro-2-(fluoromethoxy)propanoic acid",NA,NA,NA,1,Reaction_notes: Hydrolysis of vinyl sulfide conjugate to carboxylic acid; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
11783764,6:2 Fluorotelomer carboxylic acid ,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,86290106,"3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid",[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.envpol.2019.113513,"Zhang et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,"OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Fluorotelomer carboxylic acid  to 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer acid to unsaturated telomer acid; Temp(degC):  25-22; Raw_data: NAHalfLife_calc(days): 0.8; Notes_data: Estimated as ~20 hrs from fit to metabolite data for 6:2 FTOH in Table S5
2776731,"2,3,3,3-Tetrafluoropropene",FC(=C)C(F)(F)F,Epoxidation,88593725,2-fluoro-2-(trifluoromethyl)oxirane,[H]C1([H])OC1(F)C(F)(F)F,10.1016/j.taap.2009.12.022   ,"Schuster et al.,  2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rabbit,"FC(=C)C(F)(F)F>[Epoxidation]>[H]C1([H])OC1(F)C(F)(F)F 2,3,3,3-Tetrafluoropropene to 2-fluoro-2-(trifluoromethyl)oxirane",NA,NA,NA,1,Reaction_notes: Alkene to epoxide_PTP; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
118692,6:2 fluorotelomer sulfonamide alkylbetaine,C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O,N-Deacetylation,89927646,"N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide",CN(C)CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2012.05.012,"Moe et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Blue mussel and Turbot,"C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O>[N-Deacetylation]>CN(C)CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 fluorotelomer sulfonamide alkylbetaine to N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide",NA,NA,NA,1,Reaction_notes: Fluorotelomer sulfonamide N-dimethyl N-acetyl betaine to fluorotelomer sulfonamide N-dimethyl alkylamine; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
165362590,"2-amino-4-{[1-(carboxymethylcarbamoyl)-2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl]carbamoyl}butanoic acid",[H]C([H])(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=O)C(F)(F)F,Conjugation,91510847,"2-amino-4-{[1-(carboxymethylcarbamoyl)-2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl]ethyl]carbamoyl}butanoic acid",[H]C([H])(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)C(F)(F)F,10.1016/j.taap.2009.12.022   ,"Schuster et al., 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rabbit,"[H]C([H])(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=O)C(F)(F)F>[Conjugation]>[H]C([H])(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)C(F)(F)F 2-amino-4-{[1-(carboxymethylcarbamoyl)-2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl]carbamoyl}butanoic acid to 2-amino-4-{[1-(carboxymethylcarbamoyl)-2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl]ethyl]carbamoyl}butanoic acid",NA,NA,NA,1,Reaction_notes: Reduction of alpha-keto glutathione conjugate to alpha-hydroxy glutathione conjugate; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: mostly excreted; only 0.1% of dose recovered as metabolites and 95% of all metabolites were excreted within 12 h
11733192,8:2 Fluorotelomer unsaturated carboxylic acid ,[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,101399030,"(2E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic acid",[H]\C(=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,10.1093/toxsci/kfm230   ," Nabb et al., 2007",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mammalian hepatocytes and microsomes,"[H]\C(C(O)=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>[H]\C(=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O 8:2 Fluorotelomer unsaturated carboxylic acid  to (2E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic acid",NA,NA,NA,1,Reaction_notes: Beta fluoro unsaturated telomer acid to beta H unsaturated telomer acid; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
165362592,7:3 Fluorotelomer unsaturated aldehyde ,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)\C=C\C=O,Oxidation,101399030,7:3 FTUCA,OC(=O)\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1093/toxsci/kfm230   ,"Nabb et al., 2007",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mammalian hepatocytes and microsomes,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)\C=C\C=O>[Oxidation]>OC(=O)\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7:3 Fluorotelomer unsaturated aldehyde  to 7:3 FTUCA,NA,NA,NA,1,Reaction_notes: Beta-H unsaturated fluorotelomer aldehyde to beta-H unsaturated fluorotelomer carboxylic acid; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
22152050,"4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxodecanal",[H]C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,101523657,"4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxodecanoic acid",OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.cbi.2009.03.015   ,"Fasano et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat,"[H]C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxodecanal to 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxodecanoic acid",NA,NA,NA,1,Reaction_notes: Beta-keto aldehyde to beta-keto acid_PTP; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Not possible to detmine half-life from data presented in the paper.
165362591,7-3 beta-Hydroxy unsaturated acid ,OC(=O)\C=C(/O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Tautomerization,101523657,"4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxodecanoic acid",OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1093/toxsci/kfm230   ,"Nabb et al., 2007",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mammalian hepatocytes and microsomes,"OC(=O)\C=C(/O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Tautomerization]>OC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7-3 ?-Hydroxy unsaturated acid  to 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxodecanoic acid",NA,NA,NA,1,Reaction_notes: Beta hydroxy fluorotelomer acid to beta keto fluorotelomer acid_PTP; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Not possible to detmine half-life from data presented in the paper.
14632790,"2H,2H,3H,3H-Perfluorooctanoic acid ",OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation,101567675,"(2E)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooct-2-enoic acid",[H]\C(=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,10.1016/j.envpol.2019.113513   ,"Zhang et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,"OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation]>[H]\C(=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O 2H,2H,3H,3H-Perfluorooctanoic acid  to (2E)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooct-2-enoic acid",NA,NA,NA,1,"Reaction_notes: Fluorotelomer carboxylic acid to 2,3-unsaturated fluorotelomer carboxylic acid; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA"
118692,"(carboxymethyl)dimethyl[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulfonamido)propyl]azanium",C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O,N-Demethylation,102598503,"{methyl[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulfonamido)propyl]amino}acetic acid",CN(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O,10.1016/j.chemosphere.2012.05.012,"Moe et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Blue mussel and Turbot,"C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O>[N-Demethylation]>CN(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O (carboxymethyl)dimethyl[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulfonamido)propyl]azanium to {methyl[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulfonamido)propyl]amino}acetic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer sulfonamide N-dimethyl N-acetyl betaine to fluorotelomer sulfonamide N-dimethyl alkylamine; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
89927646,6:2 fluorotelomer sulfonamido propyl dimethyl amine,CN(C)CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,N-Demethylation,102598504,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",CNCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2012.05.012,"Moe et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Blue mussel and Turbot,"CN(C)CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[N-Demethylation]>CNCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 fluorotelomer sulfonamido propyl dimethyl amine to 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",NA,NA,NA,1,Reaction_notes: Fluorotelomer sulfonamide N-dimethyl alkylamine to fluorotelomer sulfonamide N-methyl alkylamine; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
102598503,6:2 Fluorotelomer sulfonamido propyl methyl amino acetic acid,CN(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O,N-Deacetylation,102598504,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",CNCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.chemosphere.2012.05.012,"Moe et al., 2012",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Blue mussel and Turbot,"CN(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O>[N-Deacetylation]>CNCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Fluorotelomer sulfonamido propyl methyl amino acetic acid to 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide",NA,NA,NA,1,Reaction_notes: Fluorotelomer sulfonamide N-methyl N-acetyl alkylamine to fluorotelomer sulfonamide N-methyl alkylamine; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
88593725,2-Fluoro-2-(trifluoromethyl)oxirane,FC(F)(F)C1(F)CO1,Hydrolysis,118327157,"2,3,3,3-tetrafluoropropane-1,2-diol",OCC(O)(F)C(F)(F)F,10.1016/j.taap.2008.08.018,"Schuster et al., 2008",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat,"FC(F)(F)C1(F)CO1>[Hydrolysis]>OCC(O)(F)C(F)(F)F 2-Fluoro-2-(trifluoromethyl)oxirane to 2,3,3,3?tetrafluoropropane?1,2?diol",NA,NA,NA,1,Reaction_notes: Epoxide to diol_PTP; Temp(degC): NA; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
22568738,Perfluoro-2-((6-chlorohexyl)oxy)ethanesulfonic acid,OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,Reduction,139596985,HOPFLSA n=6,[H]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(O)(=O)=O,10.1021/acs.est.9b05258   ,"Yi et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl>[Reduction]>[H]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(O)(=O)=O Perfluoro-2-((6-chlorohexyl)oxy)ethanesulfonic acid to HOPFLSA n=6,NA,NA,NA,1,Reaction_notes: Hydrogenolysis of chlorinated perfluorinated ether; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Not Possible to determine half-life from data presented in the paper. Depuration rate.
71371142,8:2 Fluorotelomer unsaturated aldehyde,FC(=CC=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,162393340,"2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[(2Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-1-oxodec-2-en-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid",NC(CCC(=O)NC(CS\C(=C/C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O,10.1021/es100702a,"Butt et al., 2010a",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"FC(=CC=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>NC(CCC(=O)NC(CS\C(=C/C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O 8:2 Fluorotelomer unsaturated aldehyde to 2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[(2Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-1-oxodec-2-en-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid",NA,NA,NA,1,Reaction_notes: Glutathione-unsaturated fluorotelomer aldehyde conjugate formation; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
71404795,8:2 Fluorotelomer unsaturated carboxylic acid,OC(=O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,162393341,"(2Z)-3-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic acid",NC(CCC(=O)NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O,10.1016/j.cbi.2009.03.015   ,"Fasano et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver,"OC(=O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>NC(CCC(=O)NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O 8:2 Fluorotelomer unsaturated carboxylic acid to (2Z)-3-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic acid",NA,NA,NA,1,Reaction_notes: Glutathione-unsaturated fluorotelomer acid conjugate formation; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
165362545,"(2Z)-3-{[2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-4,4,5,5,6,6,7,7,8,8,8-undecafluorooct-2-enoic acid",NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O,Conjugation,165362492,"(2Z)-3-[(2-amino-2-carboxyethyl)sulfanyl]-4,4,5,5,6,6,7,7,8,8,8-undecafluorooct-2-enoic acid",NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,10.1016/j.envpol.2019.113513   ,Zhang et al 2020,10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,"NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O>[Conjugation]>NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O (2Z)-3-{[2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-4,4,5,5,6,6,7,7,8,8,8-undecafluorooct-2-enoic acid to (2Z)-3-[(2-amino-2-carboxyethyl)sulfanyl]-4,4,5,5,6,6,7,7,8,8,8-undecafluorooct-2-enoic acid",NA,NA,NA,1,Reaction_notes: Hydrolysis of S-CysGly-unsaturated fluorotelomer acid conjugate to S-Cys-unsaturated fluorotelomer acid_PTP; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Not possible to determie half-life from data presented in the paper
165362501,8:2 FTUCA-SCysGly,NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O,Conjugation,165362493,"(2Z)-3-[(2-amino-2-carboxyethyl)sulfanyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic acid",NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,10.1016/j.cbi.2009.03.015   ,"Fasano et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver,"NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O>[Conjugation]>NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O {2-amino-3-[(1E)-(hydroxymethylidene)(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-??-sulfanyl]propanamido}acetic acid to (2Z)-3-[(2-amino-2-carboxyethyl)sulfanyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic acid",NA,NA,NA,1,Reaction_notes: Hydrolysis of S-CysGly-unsaturated fluorotelomer acid conjugate to S-Cys-unsaturated fluorotelomer acid_PTP; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Not possible to determie half-life from data presented in the paper
165362500,S-Cys-Glycine-unsaturated fluorotelomer alcohol conjugate (6:2 uFTOH-SCysGly),NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O,Conjugation,165362494,"2-amino-3-{[(2Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanyl}propanoic acid",NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,10.1016/j.cbi.2009.03.015   ,"Fasano et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver,"NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O>[Conjugation]>NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O S-Cys-Glycine-unsaturated fluorotelomer alcohol conjugate (6:2 uFTOH-SCysGly) to 2-amino-3-{[(2Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanyl}propanoic acid",NA,NA,NA,1,Reaction_notes: Hydrolysis of S-Cys-Gly-unsaturated fluorotelomer alcohol conjugate to S-Cys-unsaturated fluorotelomer alcohol_PTP; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
165362505,6:2 Glutathione-unsaturated fluorotelomer aldehyde conjugate,[H]C(=O)\C=C(/SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,165362499,"2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[(2Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid",[H]C(O)\C=C(/SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.envpol.2019.113513   ,"Zhang et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,N/A,"[H]C(=O)\C=C(/SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>[H]C(O)\C=C(/SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 Glutathione-unsaturated fluorotelomer aldehyde conjugate to 2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[(2Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid",NA,NA,NA,1,Reaction_notes: Reduction of Glutathione-unsaturated fluorotelomer aldehyde conjugate to Glutathione-unsaturated fluorotelomer alcohol conjugate; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Rate data was not provided for these chemicals in the paper
165362499,Glutathione-unsaturated fluorotelomer alcohol conjugate ,NC(CCC(=O)NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O,Conjugation,165362500,"(2-amino-3-{[(2Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanyl}propanamido)acetic acid",NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O,10.1016/j.envpol.2019.113513   ,"Zhang et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,"NC(CCC(=O)NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O>[Conjugation]>NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O Glutathione-unsaturated fluorotelomer alcohol conjugate  to (2-amino-3-{[(2Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanyl}propanamido)acetic acid",NA,NA,NA,1,Reaction_notes: Hydrolysis of glutathione-unsaturated fluorotelomer alcohol conjugate to S-CysGly-unsaturated fluorotelomer alcohol_PTP; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Rate data was not provided for these chemicals in the paper
85710598,"2-amino-3-{[1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propyl]sulfanyl}propanoic acid",[H]NC(CSC(F)(F)C(OC([H])([H])F)C(F)(F)F)C(O)=O,Conjugation,165362502,"1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol",[H]C([H])(F)OC(C(F)(F)F)C(F)(F)S,10.1097/00000542-199612000-00028   ,"Iyer & Anders, 1996",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat kidney cytosol,"[H]NC(CSC(F)(F)C(OC([H])([H])F)C(F)(F)F)C(O)=O>[Conjugation]>[H]C([H])(F)OC(C(F)(F)F)C(F)(F)S 2-amino-3-{[1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propyl]sulfanyl}propanoic acid to 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol",NA,NA,NA,1,Reaction_notes: S-Dealkylation of cysteine-ether conjugate to beta thio ether_PTP; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): 1.53765288897364; Notes_data: Table 2: Vmax/Km = 0.0006 ml/mg protein/min; cytosol = 2 mg protein/ml; Table 2: Vmax/Km = 0.00009 ml/mg protein/min; cytosol = 2 mg protein/ml
165362506,"2-amino-3-{[(1Z)-1,3,3,3-tetrafluoro-2-(fluoromethoxy)prop-1-en-1-yl]sulfanyl}propanoic acid",[H]NC(CS\C(F)=C(/OC([H])([H])F)C(F)(F)F)C(O)=O,Conjugation,165362503,"(1Z)-1,3,3,3-tetrafluoro-2-(fluoromethoxy)prop-1-ene-1-thiol",[H]C([H])(F)O\C(=C(\F)S)C(F)(F)F,10.1097/00000542-199612000-00028   ,"Iyer & Anders, 1996",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat kidney cytosol,"[H]NC(CS\C(F)=C(/OC([H])([H])F)C(F)(F)F)C(O)=O>[Conjugation]>[H]C([H])(F)O\C(=C(\F)S)C(F)(F)F 2-amino-3-{[(1Z)-1,3,3,3-tetrafluoro-2-(fluoromethoxy)prop-1-en-1-yl]sulfanyl}propanoic acid to (1Z)-1,3,3,3-tetrafluoro-2-(fluoromethoxy)prop-1-ene-1-thiol",NA,NA,NA,1,Reaction_notes: S-Dealkylation of cysteine-vinyl ether conjugate to beta thio vinyl ether_PTP; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): 1.04214326234787; Notes_data: Table 2. Vmax/Km =0.00036 ml/mg protein/mion; cytosol = 2 mg protein/ml ; Table 2 Vmax/Km =0.00017 ml/mg protein/min; cytosol = 2 mg protein/ml
165362493,8:2 S-Cys-unsaturated fluorotelomer carboxylic acid ,NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,Conjugation,165362512,"(2Z)-3-[(2-carboxy-2-acetamidoethyl)sulfanyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic acid",CC(=O)NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,10.1016/j.cbi.2009.03.015   ,"Fasano et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver,"NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O>[Conjugation]>CC(=O)NC(CS\C(=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O 8:2 S-Cys-unsaturated fluorotelomer carboxylic acid  to (2Z)-3-[(2-carboxy-2-acetamidoethyl)sulfanyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic acid",NA,NA,NA,1,Reaction_notes: Acetylation of S-Cys-unsaturated fluorotelomer acid conjugate to S-Cys-N-acetyl-unsaturated fluorotelomer acid_PTP; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
165362487,8:2 S-Cys-unsaturated fluorotelomer alcohol ,NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,Conjugation,165362515,"2-acetamido-3-{[(2Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-1-hydroxydec-2-en-3-yl]sulfanyl}propanoic acid",CC(=O)NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,10.1016/j.cbi.2009.03.015   ,"Fasano et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver,"NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O>[Conjugation]>CC(=O)NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O 8:2 S-Cys-unsaturated fluorotelomer alcohol  to 2-acetamido-3-{[(2Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-1-hydroxydec-2-en-3-yl]sulfanyl}propanoic acid",NA,NA,NA,1,Reaction_notes: Acetylation of S-Cys-unsaturated fluorotelomer acid conjugate to S-Cys-N-acetyl-unsaturated fluorotelomer alcohol_PTP; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
165362494,6:2 S-Cys-unsaturated fluorotelomer alcohol ,NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,Conjugation,165362517,"2-acetamido-3-{[(2Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanyl}propanoic acid",CC(=O)NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,10.1016/j.envpol.2019.113513   ,"Zhang et al., 2020",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,"NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O>[Conjugation]>CC(=O)NC(CS\C(=C/CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O 6:2 S-Cys-unsaturated fluorotelomer alcohol  to 2-acetamido-3-{[(2Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanyl}propanoic acid",NA,NA,NA,1,Reaction_notes: Acetylation of S-Cys-unsaturated fluorotelomer acid conjugate to S-Cys-N-acetyl-unsaturated fluorotelomer alcohol_PTP; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Not possible to determine half-life from data presented in the paper
69619,8:2 Fluorotelomer alcohol,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,165362518,"6-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",OC1C(O)C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C1O)C(O)=O,10.1016/j.cbi.2005.06.007   ,"Martin et al., 2005",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat hepatocytes,"OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>OC1C(O)C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C1O)C(O)=O 8:2 Fluorotelomer alcohol to 6-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",NA,NA,NA,1,"Reaction_notes: Glucuronide-fluorotelomer alcohol conjugate formation; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: After a 4 h incubation with 18uM 8:2 FTOH, 78% of the parent material had been biotransformed; however, there are three possible products formed from 8:2 FTOH."
13081654,"3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononan-2-ol ",CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,165362519,"3,4,5-trihydroxy-6-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-yl)oxy]oxane-2-carboxylic acid",[H]OC1C(O)C(OC(OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1O[H])C(O)=O,10.1093/toxsci/kfm230,"Nabb et al., 2007",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mammalian heptocytes and microcosm,"CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>[H]OC1C(O)C(OC(OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1O[H])C(O)=O 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononan-2-ol  to 3,4,5-trihydroxy-6-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-2-yl)oxy]oxane-2-carboxylic acid",NA,NA,NA,1,Reaction_notes: Glucuronide-fluorotelomer sec-alcohol conjugate formation; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
105015,"1,1,3,3,3-pentafluoro-2-(fluoromethoxy)prop-1-ene",FCOC(=C(F)F)C(F)(F)F,Conjugation,165362534,"2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[(1Z)-1,3,3,3-tetrafluoro-2-(fluoromethoxy)prop-1-en-1-yl]sulfanyl}ethyl]carbamoyl}butanoic acid",NC(CCC(=O)NC(CS\C(F)=C(/OCF)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O,10.1021/tx950162m   ,"Jin et al., 1996",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat liver microsomes,"FCOC(=C(F)F)C(F)(F)F>[Conjugation]>NC(CCC(=O)NC(CS\C(F)=C(/OCF)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)prop-1-ene to 2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[(1Z)-1,3,3,3-tetrafluoro-2-(fluoromethoxy)prop-1-en-1-yl]sulfanyl}ethyl]carbamoyl}butanoic acid",NA,NA,NA,1,Reaction_notes: Glutathione-ether conjugate formation; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): 0.054; Notes_data: Half-life estimated from conjugate formation plotted in Fig. 4C
165362498,Glutathione-unsaturated fluorotelomer acid conjugate,NC(CCC(=O)NC(CS\C(=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O,Conjugation,165362536,"(2E)-3-{[2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic acid",NC(CS\C(=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O,10.1021/acs.est.6b03734,"Zhang et al., 2016",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,"NC(CCC(=O)NC(CS\C(=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O>[Conjugation]>NC(CS\C(=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O Glutathione-unsaturated fluorotelomer acid conjugate to (2E)-3-{[2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic acid",NA,NA,NA,1,Reaction_notes: Hydrolysis of glutathione-unsaturated fluorotelomer acid conjugate to S-Cys-Gly-unsaturated acid; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Not possible to determine half-life from data presented in the paper
2783376,7:3 Fluorotelomer carboxylic acid,OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,165362539,"2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanamido)ethanesulfonic acid",OS(=O)(=O)CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.cbi.2009.03.015  ,"Fasano et al., 2009",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rat,"OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>OS(=O)(=O)CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 7:3 Fluorotelomer carboxylic acid to 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanamido)ethanesulfonic acid",NA,NA,NA,1,Reaction_notes: Taurine-fluorotelomer acid conjugate formation; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
101567676,"2-Hydroxy-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid",[H]C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O,Decarboxylation,165362540,"4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoctan-2-one",OCC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1002/etc.622   ,"Lasier et al.,  2011",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,bacteria culture,"[H]C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)=O>[Decarboxylation]>OCC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2-Hydroxy-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid to 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoctan-2-one",NA,NA,NA,1,Reaction_notes: Alpha hydroxy fluorotelomer carboxylic acid to fluorotelomer aldehyde; Temp(degC): 23; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Not possible to determine half-life from data presented in the paper
10994425,8:2 Fluorotelomer carboxylic acid,OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydroxylation,165362544,"3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecanoic acid",OC(C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es100702a,"Butt et al., 2010a",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,trout,"OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydroxylation]>OC(C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer carboxylic acid to 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecanoic acid",NA,NA,NA,1,Reaction_notes: Fluorotelomer acid to unsaturated telomer acid; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
88593725,2-fluoro-2-(trifluoromethyl)oxirane,[H]C1([H])OC1(F)C(F)(F)F,Conjugation,165362590,"2-amino-4-{[1-(carboxymethylcarbamoyl)-2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl]carbamoyl}butanoic acid",NC(CCC(=O)NC(CSCC(=O)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O,10.1016/j.taap.2009.12.022   ,"Schuster et al., 2010",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,rabbit,"[H]C1([H])OC1(F)C(F)(F)F>[Conjugation]>NC(CCC(=O)NC(CSCC(=O)C(F)(F)F)C(=O)NCC(O)=O)C(O)=O 2-fluoro-2-(trifluoromethyl)oxirane to 2-amino-4-{[1-(carboxymethylcarbamoyl)-2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl]carbamoyl}butanoic acid",NA,NA,NA,1,Reaction_notes: Glutathione-epoxide conjugate formation; Temp(degC): N/A; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Fig 4 -- rate of excretion -- depuration. Rate can not be calculated 
11733192,8:2 Fluorotelomer unsaturated acid ,OC(=O)\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydroxylation,165362591,7:3 beta-OH UA,OC(=O)\C=C(/O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1093/toxsci/kfm230   ,"Nabb et al., 2007",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mammalian hepatocytes and microsomes,OC(=O)\C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydroxylation]>OC(=O)\C=C(/O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Fluorotelomer unsaturated acid  to 7:3 ?-OH UA,NA,NA,NA,1,Reaction_notes: Unsaturated Fluorotelomer acid to beta-hydroxy unsaturated fluorotelomer acid_PTP; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
20111612,8:2 Fluorotelomer unsaturated aldehyde ,F\C(=C/C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Reduction,165362592,7:3 FTUAL,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)\C=C\C=O,10.1093/toxsci/kfm230   ," Nabb et al., 2007",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mammalian hepatocytes and microsomes,F\C(=C/C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Reduction]>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)\C=C\C=O 8:2 Fluorotelomer unsaturated aldehyde  to 7:3 FTUAL,NA,NA,NA,1,Reaction_notes: Fluorotelomer unsaturated aldehyde to fluorotelomer unsaturated carboxylic acid; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
162393340,8:2 Glutathione-unsaturated fluorotelomer aldehyde conjugate,[H]C(=O)\C=C(/SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Conjugation,165362593,"2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[(2Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-1-hydroxydec-2-en-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid",[H]C(O)\C=C(/SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/acs.est.6b03734,"Zhang et al., 2016",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,soybean,"[H]C(=O)\C=C(/SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Conjugation]>[H]C(O)\C=C(/SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 Glutathione-unsaturated fluorotelomer aldehyde conjugate to 2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[(2Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-1-hydroxydec-2-en-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid",NA,NA,NA,1,Reaction_notes: Reduction of Glutathione-unsaturated fluorotelomer aldehyde conjugate to Glutathione-unsaturated fluorotelomer alcohol conjugate; Temp(degC): 25-22; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: Not possible to determie half-life from data presented in the paper
165362592,7:3 Fluorotelomer unsaturated ,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)\C=C\C=O,Reduction,165362594,7:3 FTAL,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC=O,10.1093/toxsci/kfm230   ,"Nabb et al., 2007",10.1039/D1EM00445J,"EJ Weber et al (2022) Environ. Sci.: Processes Impacts, 24, 689-753",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,mammalian hepatocytes and microsomes,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)\C=C\C=O>[Reduction]>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC=O 7:3 Fluorotelomer unsaturated  to 7:3 FTAL,NA,NA,NA,1,Reaction_notes: Beta-H unsaturated fluorotelomer aldehyde to beta-H unsaturated fluorotelomer carboxylic acid; Temp(degC): 37; Raw_data: NAHalfLife_calc(days): N/A; Notes_data: NA
114481,Hexafluoropropylene oxide dimer acid,C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)O,Hydrolysis,2759273,Perfluoropropanol,C(C(O)(F)F)(C(F)(F)F)(F)F,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)O>[Hydrolysis]>C(C(O)(F)F)(C(F)(F)F)(F)F Hexafluoropropylene oxide dimer acid to Perfluoropropanol,3c,,,,
114481,Hexafluoropropylene oxide dimer acid,C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)O,Decarboxylation,94258,PFPrTF-ether,C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)O>[Decarboxylation]>C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F Hexafluoropropylene oxide dimer acid to PFPrTF-ether,3c,,,,
62356,Perfluoropropionic acid,C(=O)(C(C(F)(F)F)(F)F)O,Glycine_Conjugation,91726861,PFPrA-N-Glycine conjugate,C(=O)(C(C(F)(F)F)(F)F)NCC(OC)=O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,C(=O)(C(C(F)(F)F)(F)F)O>[Glycine_Conjugation]>C(=O)(C(C(F)(F)F)(F)F)NCC(OC)=O Perfluoropropionic acid to PFPrA-N-Glycine conjugate,3c,,,,
67734,Perfluorohexane sulfonic acid,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,Degradation,67815,PFBS,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O>[Degradation]>C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F Perfluorohexane sulfonic acid to PFBS,1,,,,
6422,Trifluoroacetic acid,C(=O)(C(F)(F)F)O,Taurine_conjugation,NA,TFA-Taurine conjugate,C(=O)(C(F)(F)F)N(CCS(O)(=O)=O)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,C(=O)(C(F)(F)F)O>[Taurine_conjugation]>C(=O)(C(F)(F)F)N(CCS(O)(=O)=O)O Trifluoroacetic acid to TFA-Taurine conjugate,3c,,,,
13263,Ametryn,CCNC1=NC(=NC(=N1)SC)NC(C)C,Deisopropylation/N-Dealkylation,21497,Desethyl-Deisopropylametryne,Nc1nc(nc(n1)SC)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NC(C)C>[Deisopropylation/N-Dealkylation]>Nc1nc(nc(n1)SC)N Ametryn to Desethyl-Deisopropylametryne,3c,,,,
13263,Ametryn,CCNC1=NC(=NC(=N1)SC)NC(C)C,Deisopropylation,603744,Deisopropylametryne,CCNC1=NC(=NC(=N1)N)SC,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NC(C)C>[Deisopropylation]>CCNC1=NC(=NC(=N1)N)SC Ametryn to Deisopropylametryne,3b,,,,
13263,Ametryn,CCNC1=NC(=NC(=N1)SC)NC(C)C,N-Dealkylation,608030,Deethylametryne,CC(C)NC1=NC(=NC(=N1)N)SC,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NC(C)C>[N-Dealkylation]>CC(C)NC1=NC(=NC(=N1)N)SC Ametryn to Deethylametryne,3b,,,,
13263,Ametryn,CCNC1=NC(=NC(=N1)SC)NC(C)C,S-Demethylation,1233632,S-Desmethyl-Ametryn,CCNC1=NC(=S)N=C(N1)NC(C)C,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NC(C)C>[S-Demethylation]>CCNC1=NC(=S)N=C(N1)NC(C)C Ametryn to S-Desmethyl-Ametryn,3c,,,,
13263,Ametryn,CCNC1=NC(=NC(=N1)SC)NC(C)C,Oxidation,NA,1-hydroxyethylametryn,C(CNC1=NC(=NC(=N1)SC)NC(C)C)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NC(C)C>[Oxidation]>C(CNC1=NC(=NC(=N1)SC)NC(C)C)O Ametryn to 1-hydroxyethylametryn,3c,,,,
2256,Atrazine,CCNC1=NC(=NC(=N1)Cl)NC(C)C,Deisopropylation,13878,Deisopropylatrazine,CCNC1=NC(=NC(=N1)N)Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)Cl)NC(C)C>[Deisopropylation]>CCNC1=NC(=NC(=N1)N)Cl Atrazine to Deisopropylatrazine,1,,,,
2256,Atrazine,CCNC1=NC(=NC(=N1)Cl)NC(C)C,N-dealkylation,22563,Deethylatrazine,CC(C)NC1=NC(=NC(=N1)N)Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)Cl)NC(C)C>[N-dealkylation]>CC(C)NC1=NC(=NC(=N1)N)Cl Atrazine to Deethylatrazine,1,,,,
2256,Atrazine,CCNC1=NC(=NC(=N1)Cl)NC(C)C,Oxidation,15818023,(Hydroxy-isopropyl)-atrazine,CCNC1=NC(=NC(=N1)Cl)NC(C)CO,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)Cl)NC(C)C>[Oxidation]>CCNC1=NC(=NC(=N1)Cl)NC(C)CO Atrazine to (Hydroxy-isopropyl)-atrazine,3b,,,,
2256,Atrazine,CCNC1=NC(=NC(=N1)Cl)NC(C)C,GSH-conjugation,NA,Atrazine-GSH-conjugate,CCNc1nc(nc(n1)SCCC(=O)NCC(O)=O)NC(C)C,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)Cl)NC(C)C>[GSH-conjugation]>CCNc1nc(nc(n1)SCCC(=O)NCC(O)=O)NC(C)C Atrazine to Atrazine-GSH-conjugate,3b,,,,
2256,Atrazine,CCNC1=NC(=NC(=N1)Cl)NC(C)C,Deisopropylation/dechlorination,35229,Dechloro-disopropyl atrazine,CCNc1nc(ncn1)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)Cl)NC(C)C>[Deisopropylation/dechlorination]>CCNc1nc(ncn1)N Atrazine to Dechloro-disopropyl atrazine,3c,,,,
2256,Atrazine,CCNC1=NC(=NC(=N1)Cl)NC(C)C,Oxidative_dechlorination,135398733,2-Hydroxyatrazine,CCNC1=NC(=O)NC(=N1)NC(C)C,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)Cl)NC(C)C>[Oxidative_dechlorination]>CCNC1=NC(=O)NC(=N1)NC(C)C Atrazine to 2-Hydroxyatrazine,1,,,,
2256,Atrazine,CCNC1=NC(=NC(=N1)Cl)NC(C)C,Thiol_substitution,1233632,S-Desmethyl Ametryn,CCNc1nc(nc(n1)S)NC(C)C,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)Cl)NC(C)C>[Thiol_substitution]>CCNc1nc(nc(n1)S)NC(C)C Atrazine to S-Desmethyl Ametryn,3c,,,,
47866,Cyromazine,C1CC1NC2=NC(=NC(=N2)N)N,"Cyclopropane_loss/N,N-dimethylation",11469186,"N,N-Dimethylmelamine",Nc1nc(nc(n1)NC)NC,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,"C1CC1NC2=NC(=NC(=N2)N)N>[Cyclopropane_loss/N,N-dimethylation]>Nc1nc(nc(n1)NC)NC Cyromazine to N,N-Dimethylmelamine",3c,,,,
47866,Cyromazine,C1CC1NC2=NC(=NC(=N2)N)N,O-methylation,NA,Hydroxy-methyl-Cyromazine,C1CC1NC2=NC(=NC(=N2)N)NCO,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,C1CC1NC2=NC(=NC(=N2)N)N>[O-methylation]>C1CC1NC2=NC(=NC(=N2)N)NCO Cyromazine to Hydroxy-methyl-Cyromazine,3c,,,,
22563,Deethylatrazine,CC(C)NC1=NC(=NC(=N1)N)Cl,Oxidative_dechlorination/N-dealkylation,135408770,Ammeline,Nc1nc(nc(n1)N)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)NC1=NC(=NC(=N1)N)Cl>[Oxidative_dechlorination/N-dealkylation]>Nc1nc(nc(n1)N)O Deethylatrazine to Ammeline,3b,,,,
22563,Deethylatrazine,CC(C)NC1=NC(=NC(=N1)N)Cl,Deisoproplyation/Oxidation,135438601,Chloro-ammeline,C1(=NC(=O)NC(=N1)Cl)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)NC1=NC(=NC(=N1)N)Cl>[Deisoproplyation/Oxidation]>C1(=NC(=O)NC(=N1)Cl)N Deethylatrazine to Chloro-ammeline,3c,,,,
22563,Deethylatrazine,CC(C)NC1=NC(=NC(=N1)N)Cl,Oxidative_dechlorination,135510207,Atrazine-desethyl-2-hydroxy,CC(C)NC1=NC(=O)NC(=N1)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)NC1=NC(=NC(=N1)N)Cl>[Oxidative_dechlorination]>CC(C)NC1=NC(=O)NC(=N1)N Deethylatrazine to Atrazine-desethyl-2-hydroxy,1,,,,
22563,Deethylatrazine,CC(C)NC1=NC(=NC(=N1)N)Cl,Dechlorination,186839,Dechloro-Deethylatrazine,CC(C)Nc1ncnc(n1)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)NC1=NC(=NC(=N1)N)Cl>[Dechlorination]>CC(C)Nc1ncnc(n1)N Deethylatrazine to Dechloro-Deethylatrazine,3c,,,,
22563,Deethylatrazine,CC(C)NC1=NC(=NC(=N1)N)Cl,Oxidation,NA,Deethylatrazine-aldehyde,CC(C=O)Nc1nc(nc(n1)N)Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)NC1=NC(=NC(=N1)N)Cl>[Oxidation]>CC(C=O)Nc1nc(nc(n1)N)Cl Deethylatrazine to Deethylatrazine-aldehyde,3c,,,,
22563,Deethylatrazine,CC(C)NC1=NC(=NC(=N1)N)Cl,Oxidation,80779841,Deethylatrazine-alcohol,CC(CO)NC1=NC(=NC(=N1)N)Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)NC1=NC(=NC(=N1)N)Cl>[Oxidation]>CC(CO)NC1=NC(=NC(=N1)N)Cl Deethylatrazine to Deethylatrazine-alcohol,3c,,,,
7220,Benzotriazole,C1=CC2=NNN=C2C=C1,N-Methylation,25902,1-Methylbenzotriazole,CN1C2=CC=CC=C2N=N1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,C1=CC2=NNN=C2C=C1>[N-Methylation]>CN1C2=CC=CC=C2N=N1 Benzotriazole to 1-Methylbenzotriazole,3b,,,,
7220,Benzotriazole,C1=CC2=NNN=C2C=C1,Glucuronide–glycine_conjugation,NA,Benzotriazole glucuronide-glycine conjugate,c1cc2nn(nc2cc1)C3OC(C(=O)NCC(O)=O)C(O)C(O)C3O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,C1=CC2=NNN=C2C=C1>[Glucuronide–glycine_conjugation]>c1cc2nn(nc2cc1)C3OC(C(=O)NCC(O)=O)C(O)C(O)C3O Benzotriazole to Benzotriazole glucuronide-glycine conjugate,3b,,,,
5216290,Triazole alanine,C1=NN(C=N1)CC(C(=O)O)N,Deamination/O-Methylation,13568505,Deamino(o-methyl)triazole alanine,c1nn(cn1)CCC(=O)OC,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,C1=NN(C=N1)CC(C(=O)O)N>[Deamination/O-Methylation]>c1nn(cn1)CCC(=O)OC Triazole alanine to Deamino(o-methyl)triazole alanine,3b,,,,
122499,4-Methylbenzotriazole,CC1=CC=CC2=NNN=C12,Oxidation,139788702,7-methyl-Benzotriazol-5-ol,CC1=CC(=CC2=NNN=C12)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=CC=CC2=NNN=C12>[Oxidation]>CC1=CC(=CC2=NNN=C12)O 4-Methylbenzotriazole to 7-methyl-Benzotriazol-5-ol,3c,,,,
122499,4-Methylbenzotriazole,CC1=CC=CC2=NNN=C12,Oxidation,135591014,7-methyl-Benzotriazol-4-ol,Cc1ccc(c2n[nH]nc12)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=CC=CC2=NNN=C12>[Oxidation]>Cc1ccc(c2n[nH]nc12)O 4-Methylbenzotriazole to 7-methyl-Benzotriazol-4-ol,3c,,,,
122499,4-Methylbenzotriazole,CC1=CC=CC2=NNN=C12,Oxidation,6454490,Benzotriazole-4-carboxylic acid,C1=CC2=NNN=C2C(=C1)C(=O)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=CC=CC2=NNN=C12>[Oxidation]>C1=CC2=NNN=C2C(=C1)C(=O)O 4-Methylbenzotriazole to Benzotriazole-4-carboxylic acid,1,,,,
8705,5-Methylbenzotriazole,CC1=CC2=NNN=C2C=C1,N-Methylation,14835678,"2,5-dimethylbenzotriazole",CC1=CC2=NN(N=C2C=C1)C,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,"CC1=CC2=NNN=C2C=C1>[N-Methylation]>CC1=CC2=NN(N=C2C=C1)C 5-Methylbenzotriazole to 2,5-dimethylbenzotriazole",3b,,,,
8705,5-Methylbenzotriazole,CC1=CC2=NNN=C2C=C1,Oxidation,136421217,6-methyl-Benzotriazol-4-ol,Cc1cc2n[nH]nc2c(c1)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=CC2=NNN=C2C=C1>[Oxidation]>Cc1cc2n[nH]nc2c(c1)O 5-Methylbenzotriazole to 6-methyl-Benzotriazol-4-ol,3c,,,,
8705,5-Methylbenzotriazole,CC1=CC2=NNN=C2C=C1,Oxidation,6412338,Benzotriazol-5-methanol,C1=CC2=NNN=C2C=C1CO,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=CC2=NNN=C2C=C1>[Oxidation]>C1=CC2=NNN=C2C=C1CO 5-Methylbenzotriazole to Benzotriazol-5-methanol,3c,,,,
8705,5-Methylbenzotriazole,CC1=CC2=NNN=C2C=C1,Oxidation,72917,Benzotriazole-5-carboxylic acid,C1=CC2=NNN=C2C=C1C(=O)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=CC2=NNN=C2C=C1>[Oxidation]>C1=CC2=NNN=C2C=C1C(=O)O 5-Methylbenzotriazole to Benzotriazole-5-carboxylic acid,1,,,,
91656,Bitertanol,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,Hydrolysis,7103,4-Phenylphenol,C1=CC=C(C=C1)C2=CC=C(C=C2)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O>[Hydrolysis]>C1=CC=C(C=C1)C2=CC=C(C=C2)O Bitertanol to 4-Phenylphenol,3b,,,,
91656,Bitertanol,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,Hydrolysis/Oxidation,NA,Bitertanol-TP1,CC(C)(CO)C(C(n1cncn1)=O)=O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O>[Hydrolysis/Oxidation]>CC(C)(CO)C(C(n1cncn1)=O)=O Bitertanol to Bitertanol-TP1,3b,,,,
91656,Bitertanol,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,Hydrolysis/Oxidation,7112,"4,4'-Dihydroxybiphenyl",C1=CC(=CC=C1C2=CC=C(C=C2)O)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,"CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O>[Hydrolysis/Oxidation]>C1=CC(=CC=C1C2=CC=C(C=C2)O)O Bitertanol to 4,4'-Dihydroxybiphenyl",3b,,,,
91656,Bitertanol,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,Oxidation,6451955,Bitertanol-Ketone,CC(C)(C)C(C(n1cncn1)Oc2ccc(cc2)-c3ccccc3)=O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O>[Oxidation]>CC(C)(C)C(C(n1cncn1)Oc2ccc(cc2)-c3ccccc3)=O Bitertanol to Bitertanol-Ketone,3c,,,,
91656,Bitertanol,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,Hydrolysis,NA,Bitertanol-TP2,CC(C)(C)C(C(Oc1ccc(cc1)-c2ccccc2)=O)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O>[Hydrolysis]>CC(C)(C)C(C(Oc1ccc(cc1)-c2ccccc2)=O)O Bitertanol to Bitertanol-TP2,3c,,,,
91656,Bitertanol,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,Hydrolysis/Oxidation,NA,4-Methoxybiphenyl,CC(C)(C)C(C(n1cncn1)=O)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O>[Hydrolysis/Oxidation]>CC(C)(C)C(C(n1cncn1)=O)O Bitertanol to 4-Methoxybiphenyl,3c,,,,
86173,Difenoconazole,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl,Hydrolysis,17805169,Dechlorophenyl-defenoconazole,CC1COC(O1)(Cn2cncn2)c3c(cc(cc3)O)Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl>[Hydrolysis]>CC1COC(O1)(Cn2cncn2)c3c(cc(cc3)O)Cl Difenoconazole to Dechlorophenyl-defenoconazole,3b,,,,
86173,Difenoconazole,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl,Dechlorination,NA,Difenoconazole-TP2,CC1COC(CN2C=NC=N2)(O1)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl>[Dechlorination]>CC1COC(CN2C=NC=N2)(O1)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1 Difenoconazole to Difenoconazole-TP2,3c,,,,
86173,Difenoconazole,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl,Oxidation,NA,2-hydroxydifenoconazole,CC1COC(CN2C=NC=N2)(O1)C1=CC=C(OC2=CC=C(Cl)C(O)=C2)C=C1Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl>[Oxidation]>CC1COC(CN2C=NC=N2)(O1)C1=CC=C(OC2=CC=C(Cl)C(O)=C2)C=C1Cl Difenoconazole to 2-hydroxydifenoconazole,3b,,,,
86173,Difenoconazole,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl,Oxidation,NA,3-hydroxydifenoconazole,CC1COC(CN2C=NC=N2)(O1)C1=CC=C(OC2=CC=C(Cl)C=C2O)C=C1Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl>[Oxidation]>CC1COC(CN2C=NC=N2)(O1)C1=CC=C(OC2=CC=C(Cl)C=C2O)C=C1Cl Difenoconazole to 3-hydroxydifenoconazole,3b,,,,
86173,Difenoconazole,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl,Degradation/glucoronidation,NA,"1,2,4 triazole-glucuronide",[nH]1c[n+](cn1)C2C(C(O)C(C(O2)C(O)=O)O)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,"CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl>[Degradation/glucoronidation]>[nH]1c[n+](cn1)C2C(C(O)C(C(O2)C(O)=O)O)O Difenoconazole to 1,2,4 triazole-glucuronide",3c,,,,
86173,Difenoconazole,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl,Sulfate-conjugation,NA,Difenoconazole sulfate conjugate,C(C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl)OS(O)(=O)=O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl>[Sulfate-conjugation]>C(C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl)OS(O)(=O)=O Difenoconazole to Difenoconazole sulfate conjugate,3c,,,,
86173,Difenoconazole,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl,Degradation,NA,2-dechloro-desdioxolane difenoconazole,C(Cn1cncn1)c2c(cc(cc2)Oc3ccccc3)Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl>[Degradation]>C(Cn1cncn1)c2c(cc(cc2)Oc3ccccc3)Cl Difenoconazole to 2-dechloro-desdioxolane difenoconazole,3c,,,,
86173,Difenoconazole,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl,Degradation,20070433,Difenoconazole-alcohol,C1=CC(=CC=C1OC2=CC(=C(C=C2)C(CN3C=NC=N3)O)Cl)Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl>[Degradation]>C1=CC(=CC=C1OC2=CC(=C(C=C2)C(CN3C=NC=N3)O)Cl)Cl Difenoconazole to Difenoconazole-alcohol,1,,,,
86138,Fenbuconazole,C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,Deamination/Oxidation,NA,Dechloro-deamino-carboxy-Fenbuconazole,c1ccc(cc1)C(CCc2ccccc2)(Cn3cncn3)C(O)=O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N>[Deamination/Oxidation]>c1ccc(cc1)C(CCc2ccccc2)(Cn3cncn3)C(O)=O Fenbuconazole to Dechloro-deamino-carboxy-Fenbuconazole,3c,,,,
73671,Paclobutrazol,CC(C)(C)[C@@H]([C@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,Oxidation/conjugation,NA,Paclobutrazol-hydroxy-glucuronide,CC(C)(C)C(C(CC1=CC=C(C(C1)=O)Cl)n2c[n+](cn2)C3C(C(O)C(C(O3)C(O)=O)O)O)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)(C)[C@@H]([C@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O>[Oxidation/conjugation]>CC(C)(C)C(C(CC1=CC=C(C(C1)=O)Cl)n2c[n+](cn2)C3C(C(O)C(C(O3)C(O)=O)O)O)O Paclobutrazol to Paclobutrazol-hydroxy-glucuronide,3b,,,,
73671,Paclobutrazol,CC(C)(C)[C@@H]([C@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,Dechlorination/Oxidation,NA,Dechlorohydroxy-paclobutrazol,CC(C)(C)C(C(CC1CCC(C=C1)=O)n2cncn2)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)(C)[C@@H]([C@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O>[Dechlorination/Oxidation]>CC(C)(C)C(C(CC1CCC(C=C1)=O)n2cncn2)O Paclobutrazol to Dechlorohydroxy-paclobutrazol,3b,,,,
43234,Propiconazole,CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,Degradation,703104,propiconazole TP2,C1=CC(=C(C=C1Cl)Cl)[C@@H](CN2C=NC=N2)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl>[Degradation]>C1=CC(=C(C=C1Cl)Cl)[C@@H](CN2C=NC=N2)O Propiconazole to propiconazole TP2,3c,,,,
11571555,Pyroxsulam,COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC,Hydrolysis,139597290,Pyroxsulam N-cyan­sulfonamide,COC1=NC=CC(=C1S(=O)(=O)NC#N)C(F)(F)F,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC>[Hydrolysis]>COC1=NC=CC(=C1S(=O)(=O)NC#N)C(F)(F)F Pyroxsulam to Pyroxsulam N-cyan­sulfonamide,3c,,,,
11571555,Pyroxsulam,COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC,O-demethylation,139597633,7-OH-Xde-742,COC1=CC(=O)N2C(=N1)N=C(N2)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC>[O-demethylation]>COC1=CC(=O)N2C(=N1)N=C(N2)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F Pyroxsulam to 7-OH-Xde-742,3c,,,,
86102,Tebuconazole,CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,Degradation,102332589,HWG 1608-lactone (M17),CC(C)(C)C1(CCC(=O)O1)CN2C=NC=N2,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O>[Degradation]>CC(C)(C)C1(CCC(=O)O1)CN2C=NC=N2 Tebuconazole to HWG 1608-lactone (M17),3b,,,,
86102,Tebuconazole,CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,Oxidation,139595450,HWG 1608-4-hydroxy (M05),CC(C)(C)C(CN1C=NC=N1)(C(CC2=CC=C(C=C2)Cl)O)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O>[Oxidation]>CC(C)(C)C(CN1C=NC=N1)(C(CC2=CC=C(C=C2)Cl)O)O Tebuconazole to HWG 1608-4-hydroxy (M05),3c,,,,
86102,Tebuconazole,CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,Degradation,100877,Triazole-ketone,CC(C)(C)C(=O)CN1C=NC=N1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O>[Degradation]>CC(C)(C)C(=O)CN1C=NC=N1 Tebuconazole to Triazole-ketone,3c,,,,
41368,Triadimenol,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,Oxidation,39385,Triadimefon,CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O>[Oxidation]>CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl Triadimenol to Triadimefon,1,,,,
73864,Bisphenol AF,C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O,Glucuronidation,169447403,Bisphenol AF glucuronide,C1=CC(=CC=C1C(C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)(C(F)(F)F)C(F)(F)F)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O>[Glucuronidation]>C1=CC(=CC=C1C(C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)(C(F)(F)F)C(F)(F)F)O Bisphenol AF to Bisphenol AF glucuronide,3b,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,N-didealkylation/N-thioether_substitution,7955,Melamine,C1(=NC(=NC(=N1)N)N)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[N-didealkylation/N-thioether_substitution]>C1(=NC(=NC(=N1)N)N)N Simetryn to Melamine,1,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,N-didealkylation/N-thioether_substitution/oxidation,122691685,Ammelide-ketone,NC1=NC(=O)NC(O)N1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[N-didealkylation/N-thioether_substitution/oxidation]>NC1=NC(=O)NC(O)N1 Simetryn to Ammelide-ketone,3b,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,N-dealkylation/Desulphuration,35229,Desmethylthio-desethylsimetryn,CCNC1=NC=NC(=N1)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[N-dealkylation/Desulphuration]>CCNC1=NC=NC(=N1)N Simetryn to Desmethylthio-desethylsimetryn,3c,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,O-Thioether_substitution,135398734,Deisopropylhydroxyatrazine,CCNc1nc(nc(n1)O)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[O-Thioether_substitution]>CCNc1nc(nc(n1)O)N Simetryn to Deisopropylhydroxyatrazine,3c,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,N-Dealkylation,21497,Di(Desethy-simetryn),Nc1nc(nc(n1)SC)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[N-Dealkylation]>Nc1nc(nc(n1)SC)N Simetryn to Di(Desethy-simetryn),3b,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,O-Thioether_substitution,135408659,Hydroxysimazine,Oc1nc(NCC)nc(NCC)n1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[O-Thioether_substitution]>Oc1nc(NCC)nc(NCC)n1 Simetryn to Hydroxysimazine,1,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,N-dealkylation,603744,Desethyl-simetryn,CCNc1nc(nc(n1)SC)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[N-dealkylation]>CCNc1nc(nc(n1)SC)N Simetryn to Desethyl-simetryn,3b,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,N-dealkylation/S-Oxidation,NA,Simetryn-sulfone,CS(=O)(=O)C1=NC(N)=NC(N)=N1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[N-dealkylation/S-Oxidation]>CS(=O)(=O)C1=NC(N)=NC(N)=N1 Simetryn to Simetryn-sulfone,3c,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,S-demethylation,3032374,S-demethyl-simetryn,S=C1N=C(NCC)N=C(NCC)N1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[S-demethylation]>S=C1N=C(NCC)N=C(NCC)N1 Simetryn to S-demethyl-simetryn,3b,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,S-demethylation/Oxidation,NA,Simetryn-sulfanuide,CCNc1nc(nc(n1)S=O)NCC,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[S-demethylation/Oxidation]>CCNc1nc(nc(n1)S=O)NCC Simetryn to Simetryn-sulfanuide,3c,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,S-Methylation,NA,Simetryn-sulfonium,CCNC1=NC(=NC(=N1)[S+](C)C)NCC,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[S-Methylation]>CCNC1=NC(=NC(=N1)[S+](C)C)NCC Simetryn to Simetryn-sulfonium,3c,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,Oxidation,NA,Hydroxyethyl-simetryn,CCNC1=NC(=NC(=N1)SC)NCCO,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[Oxidation]>CCNC1=NC(=NC(=N1)SC)NCCO Simetryn to Hydroxyethyl-simetryn,3b,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,Oxidation,NA,Dehydrohydroxyethyl-simetryn,CCNC1=NC(SC)N=C(NCCO)N1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[Oxidation]>CCNC1=NC(SC)N=C(NCCO)N1 Simetryn to Dehydrohydroxyethyl-simetryn,3c,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,Oxidation,NA,Carboxyethyl-simetryn,CCNC1=NC(NCC(O)=O)=NC(SC)=N1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[Oxidation]>CCNC1=NC(NCC(O)=O)=NC(SC)=N1 Simetryn to Carboxyethyl-simetryn,3c,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,Oxidation,NA,Dehydrocarboxyethyl-simetryn,CCNC1=NC(SC)N=C(NCC(O)=O)N1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[Oxidation]>CCNC1=NC(SC)N=C(NCC(O)=O)N1 Simetryn to Dehydrocarboxyethyl-simetryn,3c,,,,
13905,Simetryn,CCNC1=NC(=NC(=N1)SC)NCC,Glucuronidation,NA,Simetryn-glucoronide,CCNC1=NC(SC2C(C(O)=O)C(=O)C(O)OC2=O)N=C(NCC)N1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CCNC1=NC(=NC(=N1)SC)NCC>[Glucuronidation]>CCNC1=NC(SC2C(C(O)=O)C(=O)C(O)OC2=O)N=C(NCC)N1 Simetryn to Simetryn-glucoronide,3c,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,O-demethylation/hydrolysis,135399234,Acetoguanide,Cc1nc(nc(n1)O)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[O-demethylation/hydrolysis]>Cc1nc(nc(n1)O)N Chlorsulfuron to Acetoguanide,3b,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,O-demethylation/hydrolysis/oxidative_deamination,16443,Chlorsulfuron-triazinone,Cc1nc(nc(n1)O)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[O-demethylation/hydrolysis/oxidative_deamination]>Cc1nc(nc(n1)O)O Chlorsulfuron to Chlorsulfuron-triazinone,3b,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,Hydroxylation/_hydrolysis,7245,2-Chlorophenol ,c1(ccccc1Cl)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[Hydroxylation/_hydrolysis]>c1(ccccc1Cl)O Chlorsulfuron to 2-Chlorophenol ,3b,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,Hydrolysis,15466,AMMT,Cc1nc(nc(n1)OC)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[Hydrolysis]>Cc1nc(nc(n1)OC)N Chlorsulfuron to AMMT,1,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,Hydrolysis,81410,2-Chlorobenzenesulfonamide,NS(=O)(=O)c1ccccc1Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[Hydrolysis]>NS(=O)(=O)c1ccccc1Cl Chlorsulfuron to 2-Chlorobenzenesulfonamide,3c,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,Hydrolysis/_Oxidative_deamination,13531453,2-Chlorobenzenesulfonic acid,C1=CC=C(C(=C1)S(=O)(=O)O)Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[Hydrolysis/_Oxidative_deamination]>C1=CC=C(C(=C1)S(=O)(=O)O)Cl Chlorsulfuron to 2-Chlorobenzenesulfonic acid,3c,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,Carboxylation/hydrolysis,151248,(2-chlorophenyl)sulfonylurea,NC(=O)NS(=O)(=O)c1ccccc1Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[Carboxylation/hydrolysis]>NC(=O)NS(=O)(=O)c1ccccc1Cl Chlorsulfuron to (2-chlorophenyl)sulfonylurea,3b,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,Carboxylation/hydrolysis_or_Hydrolysis/Oxidative_deamination,20225484,N-(2-chlorophenyl)sulfonylcarbamate,C(=O)(NS(=O)(=O)c1ccccc1Cl)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[Carboxylation/hydrolysis_or_Hydrolysis/Oxidative_deamination]>C(=O)(NS(=O)(=O)c1ccccc1Cl)O Chlorsulfuron to N-(2-chlorophenyl)sulfonylcarbamate,3c,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,O-methyl-carboxylation/Hydrolysis,18434540,Methyl 3-chloro-2-sulfamoylbenzoate,COC(=O)C1=C(C(=CC=C1)Cl)S(=O)(=O)N,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[O-methyl-carboxylation/Hydrolysis]>COC(=O)C1=C(C(=CC=C1)Cl)S(=O)(=O)N Chlorsulfuron to Methyl 3-chloro-2-sulfamoylbenzoate,3b,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,O-demethylation,169451322,O-desmethyl-chlorsulfuron,Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c2ccccc2Cl,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[O-demethylation]>Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c2ccccc2Cl Chlorsulfuron to O-desmethyl-chlorsulfuron,3b,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,Hydroxylation,157728,Chlorsulfuron-5-hydroxy,Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2cc(ccc2Cl)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[Hydroxylation]>Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2cc(ccc2Cl)O Chlorsulfuron to Chlorsulfuron-5-hydroxy,3c,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,O-methyl-carboxylation/Dechlorination,52999,Metsulfuron-methyl,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[O-methyl-carboxylation/Dechlorination]>CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC Chlorsulfuron to Metsulfuron-methyl,3c,,,,
47491,Chlorsulfuron,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl,O-methyl-carboxylation,NA,O-methylcarboxy-chlorsulfuron,COC(=O)C1=CC=CC(Cl)=C1S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl>[O-methyl-carboxylation]>COC(=O)C1=CC=CC(Cl)=C1S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1 Chlorsulfuron to O-methylcarboxy-chlorsulfuron,3c,,,,
86210,Metconazole,CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C,Hydroxylation,NA,2-hydroxy-metconazole,CC1(CCC(C1(Cn2cncn2)O)Cc3ccc(cc3O)Cl)C,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C>[Hydroxylation]>CC1(CCC(C1(Cn2cncn2)O)Cc3ccc(cc3O)Cl)C Metconazole to 2-hydroxy-metconazole,3b,,,,
86210,Metconazole,CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C,Dechlorination/hydroxylation,NA,4-hydroxy-dechloro-metconazole,CC1(CCC(C1(Cn2cncn2)O)Cc3ccc(cc3)O)C,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C>[Dechlorination/hydroxylation]>CC1(CCC(C1(Cn2cncn2)O)Cc3ccc(cc3)O)C Metconazole to 4-hydroxy-dechloro-metconazole,3c,,,,
86210,Metconazole,CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C,Hydrolysis,1810180,"1,2,4-Triazole-1-acetic acid",C1=NN(C=N1)CC(=O)O,NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",NA,"Chirsir et al, Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Danio rerio,"CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C>[Hydrolysis]>C1=NN(C=N1)CC(=O)O Metconazole to 1,2,4-Triazole-1-acetic acid",1,,,,