Published January 25, 2025 | Version hid120_HNID5525061_20250125
Dataset Open

PubChem OECD PFAS Larger PFAS Parts file for MetFrag

  • 1. LCSB, Uni Luxembourg

Description

This is a MetFrag database file constructed from the "Molecule contains PFAS parts larger than CF2/CF3" subnode of the OECD PFAS Definition node in the PFAS and Fluorinated Organic Compounds in PubChem Tree on the Classification Browser in PubChem.

This file was constructed by downloading the node contents, selecting the columns of interest, changing the headers to MetFrag-compatible headers. Entries containing Xe, Pr, Po, Ru and W were removed; charges were also removed from formulas to avoid issues with MetFragCL.

The construction of the tree is documented here.

Note: PubChem authors have been removed from this version to comply with a presidential decree. This version was prepared exclusively by the remaining author. 

Notes

This file is for use via the MetFrag command line and will be available in the dropdown menu in MetFragWeb (too big for direct upload)

Files

PubChem_OECDPFAS_largerPFASparts_20250125.csv

Files (143.8 MB)

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md5:10cb80a0004498a5fb97e1c6fc3f0939
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Additional details

Related works

Funding

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