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Published February 10, 2022 | Version v1
Dataset Open

OntoChem PFAS CORE and Patent Files for MetFrag

Description

These are MetFraggable versions of the PFAS lists produced by OntoChem by performing literature mining of the CORE database (27K entries) and Google Patent collections (1.7M entries). The MetFrag versions have undergone filtering to remove entries that prevent MetFrag running (i.e. multiple-entry formulas and certain elements). Each file contains a tag whether the PFAS fits three definitions, A, B and C. The CORE database also contains the number of references in which the PFAS entry was found. Each file is available as CSV or in compressed form.

  • PFAS Definition A: Each compound that contains a CF2 group
  • PFAS Definition B: Each compound that contains a (AH)(AH)(F)C-C(AH)F2 group, where AH groups could be hydrogen or any other atom and the bond between both aliphatic carbon atoms is a single bond
  • PFAS Definition C: Each compound that contains a (R1)(R2)(F)C-C(R3)F2 group is considered a PFAS, where the R groups are any atom except hydrogen and the bond between both aliphatic carbon atoms is a single bond

Please note these files are very large (especially patents) and should not be uploaded to MetFragWeb directly - they will be available from the dropdown menu. These are provided for command line users, and any other workflows interested in these files! The patent file is 1.7 million entries and can cause some delay in the command line, compared with smaller database files.

Full details are available in this preprint by Barnabas et al (2022) DOI: 10.26434/chemrxiv-2022-nmnnd-v2

Notes

These files are intended for command line use and will be available in the MetFragWeb dropdown menu!

Files

OntoChem_PFAS_CORE_20220209.csv

Files (977.9 MB)

Name Size Download all
md5:438b517d977cf39127f00a540ed078d6
8.2 MB Preview Download
md5:7fdadbfcfbbfeea600e1920b9dd95b64
2.7 MB Download
md5:649ace1f9e0bc10d512eb835b6cecec0
757.0 MB Preview Download
md5:9f683baef1ea3a7aae6905063e0bac47
209.9 MB Download

Additional details

Funding

European Commission
ZeroPM – ZeroPM: Zero pollution of Persistent, Mobile substances 101036756