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 here contain and describe an open-source structured query language (SQLite) portable database containing high resolution mass spectrometry data (MS1 and MS2) for per- and polyfluorinated alykl substances (PFAS) and associated metadata regarding their measurement techniques, quality assurance metrics, and the samples from which they were produced. These data are stored in a format adhering to the Database Infrastructure for Mass Spectrometry (DIMSpec) project. That project produces and uses databases like this one, providing a complete toolkit for non-targeted analysis. See more information about the full DIMSpec code base - as well as these data for demonstration purposes - at GitHub (https://github.com/usnistgov/dimspec) or view the full User Guide for DIMSpec (https://pages.nist.gov/dimspec/docs).Files of most interest contained here include the database file itself (dimspec_nist_pfas.sqlite) as well as an entity relationship diagram (ERD.png) and data dictionary (DIMSpec for PFAS_1.0.1.20230615_data_dictionary.json) to elucidate the database structure and assist in interpretation and use.

Limited data is available for physicochemical properties and environmental fate parameters of PFAS chemicals, which are widely distributed in the environment and highly persistent. This work assesses available models for estimation of hydrolysis rates and pKa values for their predictive performance for PFAS chemicals. This dataset is associated with the following publication: Lazare, J., C. Stevens, E. Weber, and L. Shields. p Ka Data-Driven Insights into Multiple Linear Regression Hydrolysis QSARs: Applicability to Perfluorinated Alkyl Esters. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 59(23): 11745-11755, (2025).

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).

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.

QTOF analysis data. This dataset is associated with the following publication: Verma , S., B. Mezgebe , E. Sahle-Demessie, and M. Nadagouda. Photooxidative Decomposition and Defluorination of Perfluorooctanoic Acid (PFOA) Using an Innovative Technology of UV-vis/ZnxCu1-xFe2O4/Oxalic Acid. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 280: 130660, (2021).

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).

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).

This data release contains concentration and isotope-dilution standard (IDS) recovery data from individual samples that are summarized and interpreted in the U.S. Geological Survey (USGS) Techniques and Methods (T&M) Report "Determination of Per- and Polyfluoroalkyl Substances in Water by Direct Injection of Matrix-Modified Centrifuge Supernatant and Liquid Chromatography-Tandem Mass Spectrometry with Isotope Dilution". This includes results from method validation experiments and quality control data collected in conjunction with custom sample analysis for customers using USGS National Water Quality Laboratory (NWQL) Laboratory Code 9660 between December 15, 2020 and March 2, 2022. Results in the T&M Report are presented as statistical summaries of data from multiple related samples, the individual sample data that underlie those summaries are presented here.