Current studies on nontarget analysis and toxicities of PFASs are disconnected, due to the challenges posed by the large numbers (>1,000) and diverse structures of PFASs. The SECC method provides a high-throughput experimental way to tackle the challenge of prioritizing PFASs according to key proteins, especially when their authentic standards are not available. While this study is focused on hL-FABP due to its critical role in regulating the toxicokinetics of PFASs, the protein-centric method could also be adapted to screen PFASs binding to other key proteins, such as PPARs. Computational toxicology is the predominant strategy for high-throughput predictions of toxicities of chemical contaminants. This dataset is not publicly accessible because: Data generated and owned by external academic lab with chemicals provided by the EPA under an MTA. EPA's contribution was assisting in manuscript writing. It can be accessed through the following means: Contact the Corresponding author: Hui Peng, e-mail: hui.peng@utoronto.ca, Department of Chemistry, University of Toronto, Toronto, Ontario, M5S3H6, Canada. Format: Not available. This dataset is associated with the following publication: Yang, D., J. Han, D. Ross Hall, J. Sun, J. Fu, S. Kutarna, K. Houck, C. LaLone, J. Doering, C. Ng, and H. Peng. Nontarget Screening of Per- and Polyfluoroalkyl Substances Binding to Human Liver Fatty Acid Binding Protein. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 54(9): 5676-5686, (2020).

Data for "Smeltz MG, Clifton MS, Henderson WM, McMillan L, Wetmore BA. Targeted Per- and Polyfluoroalkyl substances (PFAS) assessments for high throughput screening: Analytical and testing considerations to inform a PFAS stock quality evaluation framework. Toxicol Appl Pharmacol. 2023 Jan 15;459:116355. doi: 10.1016/j.taap.2022.116355. Epub 2022 Dec 16. PMID: 36535553". This dataset is associated with the following publication: Smeltz, M., M. Clifton, W. Henderson, L. McMillan, and B. Wetmore. Targeted Per- and Polyfluoroalkyl substances (PFAS) assessments for high throughput screening: Analytical and testing considerations to inform a PFAS stock quality evaluation framework. TOXICOLOGY AND APPLIED PHARMACOLOGY. Academic Press Incorporated, Orlando, FL, USA, 459: 116355, (2023).

Data for "Smeltz MG, Clifton MS, Henderson WM, McMillan L, Wetmore BA. Targeted Per- and Polyfluoroalkyl substances (PFAS) assessments for high throughput screening: Analytical and testing considerations to inform a PFAS stock quality evaluation framework. Toxicol Appl Pharmacol. 2023 Jan 15;459:116355. doi: 10.1016/j.taap.2022.116355. Epub 2022 Dec 16. PMID: 36535553". This dataset is associated with the following publication: Smeltz, M., M. Clifton, W. Henderson, L. McMillan, and B. Wetmore. Targeted Per- and Polyfluoroalkyl substances (PFAS) assessments for high throughput screening: Analytical and testing considerations to inform a PFAS stock quality evaluation framework. TOXICOLOGY AND APPLIED PHARMACOLOGY. Academic Press Incorporated, Orlando, FL, USA, 459: 116355, (2023).

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).

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).

Supplementary materials for "Non-Targeted Analysis (NTA) of Plasma and Liver from Sprague Dawley Rats Exposed to Perfluorohexanesulfonamide (PFHxSA), a Precursor to Perfluorohexane Sulfonic Acid (PFHxS)"

Data processing was conducted using the Anaconda distribution of Python 3.9 and associated libraries. Jupyter notebooks are available at https://github.com/patlewig/nts_pfas. Datasets supporting the manuscript are accessible at https://doi.org/10.23645/epacomptox.26524327. This dataset is associated with the following publication: Patlewicz, G., R. Judson, A. Williams, T. Butler, S. Barone, K. Carstens, J. Cowden, J. Dawson, S. Degitz, K. Fay, A. Lowit, S. Padilla, K. Friedman, M. Phillips, D. Turk, J. Wambaugh, B. Wetmore, and R. Thomas. Development of chemical categories for per- and polyfluoroalkyl substances (PFAS) and the proof-of-concept approach to the identification of potential candidates for tiered toxicological testing and human health assessment. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 31: 100327, (2024).

A table of known interferences for per- and polyfluoroalkyl substances using mass spectrometry.

A table of known interferences for per- and polyfluoroalkyl substances using mass spectrometry.

Data for "Addicks GC, Rowan-Carroll A, Reardon A, Leingartner K, Williams A, Meier MJ, Moffat I, Carrier R, Lorusso L, Wetmore BA, Yauk C, Atlas E. Per- and Polyfluoroalkyl Substances (PFAS) in mixtures show additive effects on transcriptomic points of departure in human liver spheroids. Toxicol Sci. 2023 May 17:kfad044. doi: 10.1093/toxsci/kfad044. Epub ahead of print. PMID: 37195416.". This dataset is associated with the following publication: Addicks, G., A. Rowan-Carroll, A. Reardon, K. Leingartner, A. Williams, M. Meier, I. Moffat, R. Carrier, L. Lorusso, B. Wetmore, C. Yauk, and E. Atlas. Per- and polyfluoroalkyl substances (PFAS) in mixtures show additive effects on transcriptomic points of departure in human liver spheroids. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 194(1): 38-52, (2023).