Datasets included in the entry are Results from the US Environmental Protection Agency Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS) tool and from the molecular modeling workflow that includes molecular docking and molecular dynamic simulations. All data that are represented in the figures, tables, and supplemental materials associated with this manuscript are included in this dataset entry. This dataset is associated with the following publication: Cheng, W., J. Doering, C. LaLone, and C. Ng. Integrative computational approaches to inform relative bioaccumulation potential of per- and polyfluoroalkyl substances (PFAS) across species. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 180(2): 212-223, (2021).

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).

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).

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).

Dataset contains measured concentrations of PFAS analytes and limits of detection/quantification for 37 total samples. There are 82 total PFAS analytes (7 non-extracted internal standards, 24 extracted internal standards, and 51 target native analytes) and each individual sample has been quantified for all 82 of these compounds. Samples are extracts of plant tissues from three sources: Tucker Prairiegrass (a mix of orchardgrass and switchgrass collected from Tucker Prairie outside of Columbia, MO), dried switchgrass hay, and whole switchgrass vegetation (the latter two provided by Jason Masoner from the USGS Oklahoma-Texas Water Science Center). These three sample types have been extracted using three different extraction procedures: the novel hypothesized method of PFAS extraction in plants, a method based on a procedure reported in Nassazzi, 2022, and a third method based on a procedure reported in Zhao, 2024 as part of an Agilent Technologies Application Note. This study evaluates the extraction performance of each of these three methods across different plant matrices.

All data tables are available in the publication and uploaded onto ScienceHub. This dataset is associated with the following publication: Bangma, J., T.C. Guillette, M. Strynar, A. Lindstrom, J. McCord, D. Jenkins-Hill, C. Lau, N. Chernoff, and J. Lang. A rapid assessment bioaccumulation screening (RABS) study design for emerging per-and polyfluoroalkyl substances in mice exposed to industrially impacted surface water. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 308(1): 136159, (2022).

Concentrations of Total40 per- and polyfluoroalkyl substances (PFAS), perfluorooctane sulfonate (PFOS), perfluorohexane sulfonate (PFHxS), and Total13 PFAS were consistently higher at the AFFF sites compared to the two East Coast reference sites in tree swallow eggs, nestlings, and diet by as much as a factor of 40 times higher. Sites in the Upper Midwest with other PFAS sources also had substantial, but qualitatively lower concentrations of PFAS compared to the AFFF-source sites. Perfluorooctane sulfonate was the only PFAS detected in all samples in all matrices. Concentrations of most other PFAS, such as the carboxylates and fluorotelomers among other PFAS, did not differ between AFFF and reference sites indicating that most other PFAS were not a significant proportion of the foam formulations used at these DOD sites and that they entered the environment from other sources. Perhaps indicating that diet is the dominant vector of exposure to tree swallows, there was a high correlation between concentration of Total40 in the diet (flying insects) and concentrations in both eggs (r = 0.82) and nestling carcasses (r = 0.93). Perfluorohexane sulfonate, the second most common constituent of the legacy AFFF formulations, was <1% of the Total40 at the reference sites in both eggs and nestlings, but PFHxS comprised up to 9.7% (eggs) and 9.0% (nestlings) at AFFF-influenced sites so it may be a good indicator PFAS to identify historical AFFF sources. The daily probability of both egg and nestling survival was similar across all sites and there was no association between the probability of daily egg or nestling survival and Total40 PFAS. There was also no association between these two measures of reproductive success and concentrations of individual PFAS. Two immune response metrics (haptoglobin-like activity [PIT54] and total immunoglobulin Y [IGY]) did not differ among sites. There were few differences among sites for the other biomarker assessments nor correlations with PFAS concentrations.

Link to the paper. This dataset is associated with the following publication: Naile, J., A.W. Garrison, J. Avants, and J. Washington. Isomers/enantiomers of perfluorocarboxylic acids: Method development and detection in environmental samples. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 144: 1722-1728, (2016).