A New CSRML Structure-Based Fingerprint Method for Profiling and Categorizing Per- and Polyfluoroalkyl Substances (PFAS)

Data for Ann M. "Richard, Ryan Lougee, Matthew Adams, Hannah Hidle, Chihae Yang, James Rathman, Tomasz Magdziarz, Bruno Bienfait, Antony J. Williams, and Grace Patlewicz, Chemical Research in Toxicology 2023 36 (3), 508-534, DOI: 10.1021/acs.chemrestox.2c00403" Table S1 FP ToxPrint fingerprint matrix exported from the ChemoTyper for PFASSTRUCTV5 containing 14,735 rows indexed by DTXSID substance identifier and 729 columns indexed by ToxPrint names (alphabetized); Table S2 TxP_PFAS_v1.0.4 fingerprint matrix exported from the ChemoTyper for PFASSTRUCTV5 containing 14,735 rows indexed by DTXSID substance identifier and 129 columns indexed by TxP_PFAS_v1.0.4 chemotype names (alphabetized) Table S3 Chemotype count totals for TxP_PFAS_v1.0.4 mapped to PFASSTRUCTV5 compared to counts for PFASSTRUCTV4, as well as corresponding ToxPrint names where a close correspondence exists Table S4 Chemotype count totals for ToxPrints mapped to PFASSTRUCTV5 compared to counts for PFASSTRUCTV4, as well as indications of which ToxPrints have a closely corresponding TxP_PFAS chemotype Table S5 DSSTox chemical identifiers (DTXSID, SMILES, name, CASRN, formula) for PFASSTRUCTV5 list, indicator column for overlapping content in PFASSTRUCTV4 (10,586) and PFASOECD (3662) lists, indicator columns for the 7 TxP_PFAS chemotypes used in the OECD Category analysis of Section 5, indicator columns for chemicals containing one or more of the 20 TxP_PFAS fluorotelomer (FT) chemotypes or designated as an OECD FT, and assigned OECD Structure-Category Name for the 3662 overlapping OECD vs PFASSTRUCTV5 chemicals, with the last separated column listing the 106 unique OECD Structure Categories; PFASSTRUCTV5_20221101.sdf containing 14,735 structures, also described and available for viewing and download at: https://comptox.epa.gov/dashboard/chemical-lists/PFASSTRUCTV5; TxP_PFAS_v1.0.4.xml CSRML file containing coding for 129 TxP_PFAS chemotypes and their hierarchy index. This dataset is associated with the following publication: Richard, A., R. Lougee, M. Adams, H. Hidle, C. Yang, J. Rathman, T. Magdziarz, A. Williams, G. Patlewicz, and B. Bienfait. A New CSRML Structure-Based Fingerprint Method for Profiling and Categorizing Per- and Polyfluoroalkyl Substances (PFAS). CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, USA, 36(3): 508-534, (2023).

[
  "020:00"
]

[
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[
  "https://doi.org/10.1021/acs.chemrestox.2c00403",
  "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10031568"
]