LCSB Environmental Cheminformatics Group
Published October 4, 2019 | Version WWMetaData_4Oct2019
Dataset Open

MetFrag Local CSV: CompTox (7 March 2019 release) Wastewater MetaData File

Creators

  • 1. LCSB, Uni Luxembourg

Contributors

  • 1. KEMI
  • 2. LCSB, Uni Luxembourg
  • 3. US EPA

Description

This is the CSV file that can be used as a local database in MetFrag (https://msbi.ipb-halle.de/MetFrag/), for those who wish to integrate this into the command line version.

Note that this file is TOO LARGE to be uploaded via the web interface, this is already integrated in the web interface.

This file is based off the "SelectMetaData" CompTox MetFrag file from the 7 March 2019 release, available from:

ftp://newftp.epa.gov/COMPTOX/Sustainable_Chemistry_Data/Chemistry_Dashboard/MetFrag_metadata_files

The Wastewater MetaData file contains the following fields, in addition to the regular (basic) CompTox data fields:

Suspect Lists (1=presence, 0=absence):

- ITNANTIBIOTIC, STOFFIDENT, REACH2017, ZINC15PHARMA and PFASMASTER

Suspect Lists with scores from KEMI (see details on NORMAN-SLE and hyperlinks below):

- KEMIMARKET_EXPO, KEMIMARKET_HAZ, KEMIWW_WDUIndex, KEMIWW_StpSE, KEMIWW_SEHitsOverDL

Notes

Please refer to details in original lists for more information on the scoring!

Files

CompTox_07March19_WWMetaData.csv

Files (323.7 MB)

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md5:54e2a3cefdfff48a25338063d7af3829
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Additional details

Related works

Is supplement to
https://msbi.ipb-halle.de/MetFrag/ (URL)
https://comptox.epa.gov/dashboard/ (URL)
References
https://www.norman-network.com/nds/SLE/ (URL)