PubChem OECD PFAS Larger PFAS Parts file for MetFrag

DOI10.5281/zenodo.14738325Zenodo14738325MaRDI QIDQ6705738FDOQ6705738

Dataset published at Zenodo repository.

Emma Schymanski

Publication date: 25 January 2025

Copyright license: Creative Commons Attribution 4.0 International

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.

This page was built for dataset: PubChem OECD PFAS Larger PFAS Parts file for MetFrag