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).

Dataset for A Comparison of In Vitro Points of Departure with Human Biomonitoring Levels for Per- and Polyfluoroalkyl Substances (PFAS), to be published by Environmental Health Perspectives (EHP). This dataset is associated with the following publication: Judson, R., D. Smith, M. Devito, J. Wambaugh, B. Wetmore, K. Friedman, G. Patlewicz, R. Thomas, R. Sayre, J. Olker, S. Degitz, S. Padilla, J. Harrill, T. Shafer, and K. Carstens. A Comparison of In Vitro Points of Departure with Human Blood Levels for Per- and Polyfluoroalkyl Substances (PFAS) (Toxics). Toxics. MDPI, Basel, SWITZERLAND, 12(4): 271, (2024).

Data belongs to Detlef Knappe's research group at North Carolina State University, as this study was that of PhD students and postdoctoral researches from his laboratory. This dataset is not publicly accessible because: Non-EPA generated data. It can be accessed through the following means: Non-EPA generated data. Format: Non-EPA generated data. This dataset is associated with the following publication: Liberatore, H., A. McElroy, C. Zhang, N.L. Alexander, and D. Knappe. Stability of Per- and Polyfluoroalkyl Substances in Solvents Relevant to Environmental and Toxicological Analysis. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. American Chemical Society, Washington, DC, USA, na, (2021).

Data for per- and polyfluoroalkyl substances (PFAS) and related chemical and physical characteristics are presented from 30 soil sampling locations within the State of New Hampshire. A total of 15 sites were chosen based on the results of sampling efforts published in Santangelo and others(2022). Sites with relatively high concentrations of PFAS observed during the first study were selected for resampling to better understand the range of concentrations of PFAS in the area. At each of the 15 sites, soil samples were collected as near to the original site as possible (site A), and a second set of soil samples were collected at a secondary location (site B) 50 to 600 feet away from the original location for a total of 30 sampling locations. At each location, soils were collected in 6-inch intervals to a maximum depth of 12 inches. Soil horizons were described using the National Soil Survey Center Natural Resources Conservation Service U.S. Department of Agriculture Field Book for Describing and Sampling Soils (Schoeneberger and others, 2012). Analyses included 36 PFAS compounds, total organic carbon (TOC), moisture content, pH, and autoclaved-citrate extractable protein. Quality control samples included source-solution blanks, equipment blanks, and replicates (duplicates). References: Santangelo, L.M., Tokranov, A.K., Welch, S.M., Schlosser, K.E.A., Marts, J.M., Drouin, A.F., Ayotte, J.D., Rousseau, A.E., and Harfmann, J.L., 2022, Statewide survey of shallow soil concentrations of per- and polyfluoroalkyl substances (PFAS) and related chemical and physical data across New Hampshire, 2021: U.S. Geological Survey data release, https://doi.org/10.5066/P9KG38B5. Schoeneberger, P.J., Wysocki, D.A., Benham, E.C., and Soil Survey Staff, 2012, Field book for describing and sampling soils, Version 3.0: Natural Resources Conservation Service, National Soil Survey Center, Lincoln, NE, https://www.nrcs.usda.gov/resources/guides-and-instructions/field-book-for-describing-and-sampling-soils.

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).

Per- and polyfluoroalkyl substances (PFAS) and related chemical and physical data are presented from shallow soil and groundwater at two sites in New Hampshire. The two sites, the former Brentwood Fire Training Area and White Farm, were selected because materials known to contain PFAS were used at each site. White Farm is an active farm where biosolids have been applied for several years. At the former Brentwood Fire Training Area, PFAS-containing aqueous film-forming foams were applied as part of regular fire training exercises. At each site, soil samples were collected in a gridded pattern over the site. Soil horizons within the sampling intervals were described using the National Soil Survey Center Natural Resources Conservation Service U.S. Department of Agriculture Field Book for Describing and Sampling Soils (Schoeneberger and others, 2012). Analyses included 36 PFAS compounds, 36 PFAS compounds post-total oxidizable precursor assay (TOPA), total organic carbon (TOC), moisture content, pH, autoclaved-citrate extractable protein, grain size, major ions and other physical and physicochemical parameters. Groundwater samples were collected and analyzed for PFAS during two sampling events at each site from temporary wells, existing monitoring wells, and/or pushpoint samplers. Additionally, a lysimeter was installed at the center of each site and a composite sample through the duration of each water sampling event (approximately 7 days) was collected. Quality control samples included source-solution blanks, equipment blanks, and replicates. Reference: Schoeneberger, P.J., Wysocki, D.A., Benham, E.C., and Soil Survey Staff, 2012, Field book for describing and sampling soils, Version 3.0: Natural Resources Conservation Service, National Soil Survey Center, Lincoln, NE.

Groundwater, surface-water, sediment, and associated quality-control samples were collected downgradient from a former fire training area and wastewater infiltration beds on Cape Cod, Massachusetts and analyzed for per- and polyfluoroalkyl substances (PFAS). Samples were collected between July 2016 and February 2019 following U.S. Geological Survey protocols. Field parameters reported include temperature, pH, specific conductance, and dissolved oxygen. Samples were analyzed for chloride, bromide, nitrate, sulfate, and dissolved organic carbon. PFAS samples were extracted using offline solid phase extraction and were analyzed for 24 PFAS at Harvard University using liquid chromatography-tandem mass spectrometry (LC-MS/MS). Perfluoroalkyl acid (PFAA) precursor concentrations in aqueous samples were estimated from PFAA formation following application of the total oxidizable precursor assay. Methods for sample collection and chemical analysis are described in Savoie and others (2012) and Tokranov and others (2021). Savoie, J.G., LeBlanc, D.R., Fairchild, G.M., Smith, R.L., Kent, D.B., Barber, L.B., Repert, D.A., Hart, C.P., Keefe, S.H., and Parsons, L.A., 2012, Groundwater-quality data for a treated-wastewater plume near the Massachusetts Military Reservation, Ashumet Valley, Cape Cod, Massachusetts, 2006-08: U.S. Geological Survey Data Series 648, 11 p., 1 CD-ROM, http://pubs.usgs.gov/ds/648/. Tokranov, A.K., LeBlanc, D.R., Pickard, H.M., Ruyle, B.J., Barber, L.B., Hull, R.B., Sunderland, E.M., and Vecitis, C.D., 2021, Surface-water/groundwater boundaries affect seasonal PFAS concentrations and PFAA precursor transformations: Environmental Science: Processes and Impacts, https://doi.org/10.1039/D1EM00329A.

This data release presents chemical and biological results from an investigation of the uptake of per- and polyfluoroalkyl substances (PFAS) from groundwater contaminated by fire training activities on Cape Cod, Massachusetts. Exposure experiments were conducted from August 29 to September 21, 2018 using groundwater from a relatively uncontaminated reference site and a fire training area contaminated site. To assess the uptake characteristics of the PFAS mixtures present in the 2 groundwater sources, 21-day mobile laboratory exposure experiments were conducted using fathead minnows (Pimephales promelas), polar organic chemical integrative samplers, and polyethylene tube samplers. Freshwater mussel (Ligumia subrostrata) exposure experiments were conducted for 14 days, beginning on day 7 of the fish and passive sampler exposures. Groundwater samples were collected daily (with a few exceptions). Samples for male fish and passive samplers were collected on days 0, 4, 7, 14, and 21. Samples for female fish were collected on days 0, 7, 14, and 21. The 14 day mussel exposures began on day 7 of the fish and passive sampler exposures, and mussel samples were collected on days 7, 11, 14, and 21. Groundwater site locations and well characteristics are presented in Table 1. Information on the various PFAS and co-occurring contaminants measured in the different media are presented in Table 2. Quality assurance results for PFAS analysis of the different media are presented in Table 3. Results for PFAS in groundwater are presented in Table 4. Results for co-occurring contaminants in groundwater are presented in Table 5. Results for fish biomarkers are presented in Table 6. Results for PFAS in male and female fish tissue are presented in Table 7. Results for PFAS in mussel tissue are presented in Table 8. Results for PFAS in polar organic chemical integrative samplers are presented in Table 9. Results for PFAS in polyethylene tube samplers are presented in Table 10.

The U.S. Geological Survey Groundwater Ambient Monitoring and Assessment-Priority Basin Project (USGS GAMA-PBP) collected samples to be analyzed for per-and polyfluoroalkyl substances (PFAS) from domestic and public supply wells from May 2019 to June 2021. The datasets presented here include identification of the 28 PFAS constituents monitored by the project, Identification and brief characterization of the 395 GAMA-PBP wells for which samples were analyzed for PFAS during the study period, and analytical results for those groundwater samples, along with results for quality control samples.