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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).
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UCMR3 data
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Zipped UCMR3 data. This dataset is associated with the following publication: HU, X., D. Andrews, T. Bruton, A. Lindstrom, L. Schaider, P. Grandjean, R. Lohmann, C. Carignan, A. Blum, S. Balan, E. Sunderland, and C. Higgins. Detection of Poly- and Perfluoroalkyl Substances (PFASs) in U.S. Dinking Water: Linked to Industrial Sites, Military fire Training Areas and Wastewater Treatment Plants. Environmental Science & Technology Letters. American Chemical Society, Washington, DC, USA, 3(0): 344-350, (2017).
UCMR3 data
공공데이터포털
Zipped UCMR3 data. This dataset is associated with the following publication: HU, X., D. Andrews, T. Bruton, A. Lindstrom, L. Schaider, P. Grandjean, R. Lohmann, C. Carignan, A. Blum, S. Balan, E. Sunderland, and C. Higgins. Detection of Poly- and Perfluoroalkyl Substances (PFASs) in U.S. Dinking Water: Linked to Industrial Sites, Military fire Training Areas and Wastewater Treatment Plants. Environmental Science & Technology Letters. American Chemical Society, Washington, DC, USA, 3(0): 344-350, (2017).
A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula
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Dataset for "Gaines LGT, Sinclair G, Williams AJ. A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula. Integr Environ Assess Manag. 2023 Jan 11. doi: 10.1002/ieam.4735. Epub ahead of print. PMID: 36628931". This dataset is associated with the following publication: Gaines, L., G. Sinclair, and A. Williams. A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula. Integrated Environmental Assessment and Management. Allen Press, Inc., Lawrence, KS, USA, 19(5): 1333-1347, (2023).
Category-Based Toxicokinetic Evaluations of Data-Poor Per- and Polyfluoroalkyl Substances (PFAS) using Gas Chromatography Coupled with Mass Spectrometry
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Supplementary material for "Kreutz, A.; Clifton, M.S.; Henderson, W.M.; Smeltz, M.G.; Phillips, M.; Wambaugh, J.F.; Wetmore, B.A. Category-Based Toxicokinetic Evaluations of Data-Poor Per- and Polyfluoroalkyl Substances (PFAS) using Gas Chromatography Coupled with Mass Spectrometry. Toxics 2023, 11, 463. https://doi.org/10.3390/toxics11050463". This dataset is associated with the following publication: Kreutz, A., M. Clifton, W. Henderson, M. Smeltz, M. Phillips, J. Wambaugh, and B. Wetmore. Category-Based Toxicokinetic Evaluations of Data-Poor Per- and Polyfluoroalkyl Substances (PFAS) using Gas Chromatography Coupled with Mass Spectrometry. Toxics. MDPI, Basel, SWITZERLAND, 11(5): 463, (2023).
Category-Based Toxicokinetic Evaluations of Data-Poor Per- and Polyfluoroalkyl Substances (PFAS) using Gas Chromatography Coupled with Mass Spectrometry
공공데이터포털
Supplementary material for "Kreutz, A.; Clifton, M.S.; Henderson, W.M.; Smeltz, M.G.; Phillips, M.; Wambaugh, J.F.; Wetmore, B.A. Category-Based Toxicokinetic Evaluations of Data-Poor Per- and Polyfluoroalkyl Substances (PFAS) using Gas Chromatography Coupled with Mass Spectrometry. Toxics 2023, 11, 463. https://doi.org/10.3390/toxics11050463". This dataset is associated with the following publication: Kreutz, A., M. Clifton, W. Henderson, M. Smeltz, M. Phillips, J. Wambaugh, and B. Wetmore. Category-Based Toxicokinetic Evaluations of Data-Poor Per- and Polyfluoroalkyl Substances (PFAS) using Gas Chromatography Coupled with Mass Spectrometry. Toxics. MDPI, Basel, SWITZERLAND, 11(5): 463, (2023).
Plasma Protein Binding Evaluations of Per- and Polyfluoroalkyl Substances for Category-Based Toxicokinetic Assessment
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Marci Smeltz, John F. Wambaugh, and Barbara A. Wetmore, Plasma Protein Binding Evaluations of Per- and Polyfluoroalkyl Substances for Category-Based Toxicokinetic Assessment, Chemical Research in Toxicology, 10.1021/acs.chemrestox.3c00003. This dataset is associated with the following publication: Smeltz, M., J. Wambaugh, and B. Wetmore. Plasma Protein Binding Evaluations of Per- and Polyfluoroalkyl Substances for Category-Based Toxicokinetic Assessment. CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, USA, 36(6): 870-871, (2023).
Plasma Protein Binding Evaluations of Per- and Polyfluoroalkyl Substances for Category-Based Toxicokinetic Assessment
공공데이터포털
Marci Smeltz, John F. Wambaugh, and Barbara A. Wetmore, Plasma Protein Binding Evaluations of Per- and Polyfluoroalkyl Substances for Category-Based Toxicokinetic Assessment, Chemical Research in Toxicology, 10.1021/acs.chemrestox.3c00003. This dataset is associated with the following publication: Smeltz, M., J. Wambaugh, and B. Wetmore. Plasma Protein Binding Evaluations of Per- and Polyfluoroalkyl Substances for Category-Based Toxicokinetic Assessment. CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, USA, 36(6): 870-871, (2023).
Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research
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Datafiles in TXT file formats listing PFAS chemicals and a list of all PFAS Chemical Lists publicly available on the CompTox Chemicals Dashboard. This dataset is associated with the following publication: Williams, A., L. Gaines, C. Grulke, C. Lowe, G. Sinclair, V. Samano, I. Thillainadarajah, B. Meyer, G. Patlewicz, and A. Richard. Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research. Frontiers in Environmental Science. Frontiers, Lausanne, SWITZERLAND, 10: 850019, (2022).
Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research
공공데이터포털
Datafiles in TXT file formats listing PFAS chemicals and a list of all PFAS Chemical Lists publicly available on the CompTox Chemicals Dashboard. This dataset is associated with the following publication: Williams, A., L. Gaines, C. Grulke, C. Lowe, G. Sinclair, V. Samano, I. Thillainadarajah, B. Meyer, G. Patlewicz, and A. Richard. Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research. Frontiers in Environmental Science. Frontiers, Lausanne, SWITZERLAND, 10: 850019, (2022).
Supporting Information for Per- and Polyfluoroalkyl Substances - Non-Targeted Analysis Interlaboratory Study Final Report
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Supporting information for the NIST Internal Report entitled: Per- and Polyfluoroalkyl Substances - Non-Targeted Analysis Interlaboratory Study Final Report. The files include four comma-separated value (CSV) text files, three of the CSV text files contain summary tables of all per and polyfluoroalkyl substances (PFAS) detected in the three test samples from the interlaboratory report (sample_a_table.csv, sample_b_table.csv, sample_c_table.csv) including the individual laboratory reported identities and their associated identification confidence levels. The final CSV text file, all_pfas_table.csv, contains a summary of all PFAS detected in all of the samples and the highest level of confidence reported in each of the three test samples. These files are meant to supplement the abbreviated tables presented in the Final Report that reported the top 20 PFAS in each of the three test samples. These tables were produced through the analysis of the individual laboratory results and aggregation of the results by the reported PFAS identity.The Microsoft Excel file, PFASNTAILS_Reporting Form.xlsx, is the example form that was used by all participating laboratories to report their results. It is provided to provide readers of the interlaboratory report with context to the information that was provided by each laboratory.
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