The data presented in this data file is a product of a journal publication. The dataset contains FTOH concentrations detected in standards and consumer products and their emissions concentrations from consumer products. This dataset is associated with the following publication: Robbins, Z., X. Liu, B. Schumacher, M. Smeltz, and H. Liberatore. Method Development for Thermal Desorption-Gas Chromatography-Tandem Mass Spectrometry (TD-GC-MS/MS) Analysis of Trace Level Fluorotelomer Alcohols Emitted from Consumer Products. JOURNAL OF CHROMATOGRAPHY A. Elsevier Science Ltd, New York, NY, USA, 1705: NA, (2923).

Data for "Dilger JM, Martin TM, Wilkins BP, Bohrer BC, Thoreson KM, Fedick PW. Detection and toxicity modeling of anthraquinone dyes and chlorinated side products from a colored smoke pyrotechnic reaction. Chemosphere. 2022 Jan;287(Pt 1):131845. doi: 10.1016/j.chemosphere.2021.131845. Epub 2021 Aug 19. PMID: 34523441.". This dataset is associated with the following publication: Dilger, J., T. Martin, B. Wilkins, B. Bohrer, K. Thoreson, and P. Fedick. Detection and toxicity modeling of anthraquinone dyes and chlorinated side products from a colored smoke pyrotechnic reaction. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 287(Part 1): 131845, (2022).

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).

CIMS calibration curves for the FTOHs and other PFAS for which standards were available. PFOA signals during calibrations and sampling. CIMS unit mass resolution difference mass spectrum for one commercial sample. Molecular composition assignment isotopic distributions. and a. This dataset is associated with the following publication: Riedel, T., J. Lang, M. Strynar, A. Lindstrom, and J. Offenberg. Gas-Phase Detection of Fluorotelomer Alcohols and Other Oxygenated Per- and Polyfluoroalkyl Substances by Chemical Ionization Mass Spectrometry. Environmental Science & Technology Letters. American Chemical Society, Washington, DC, USA, 6(5): 289-293, (2019).

This dataset includes a list of chemicals used to create the ChromGenius retention time prediction model used for validation of non-targeted compounds. The list of identified non-targeted compounds in the samples is also provided. This dataset is not publicly accessible because: EPA cannot release personally identifiable information regarding living individuals, according to the Privacy Act and the Freedom of Information Act (FOIA). This dataset contains information about human research subjects. Because there is potential to identify individual participants and disclose personal information, either alone or in combination with other datasets, individual level data are not appropriate to post for public access. Restricted access may be granted to authorized persons by contacting the party listed. It can be accessed through the following means: By viewing the analyzed spreadsheets attached to the Journal Article. Format: The original dataset contains identification information for the firefighters who participated in the controlled structure burns. The analyzed data can be made publicly available. This dataset is associated with the following publication: Wallace, A., J. Pleil, K. Oliver, D. Whitaker, S. Mentese, K. Fent, and G. Horn. Non-targeted GC/MS analysis of exhaled breath samples: Exploring human biomarkers of exogenous exposure and endogenous response from professional firefighting activity. JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH - PART A: CURRENT ISSUES. Taylor & Francis, Inc., Philadelphia, PA, USA, 82(4): 244-260, (2019).

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.

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.

The data presented in this data file is a product of a draft ASTM standard. The dataset contains FTOH concentrations measured in thermal desorption tube stability evaluation. It is also published in J Chromatogr. A, 1705 (2023) 464204. This dataset is associated with the following publication: Liu, X., and Z. Robbins. ASTM Standard Test Method for Determination of Fluorotelomer Alcohols in Air by Thermal Desorption - Gas Chromatography Triple Quadrupole Tandem Mass Spectrometry. U.S. EPA Office of Research and Development, Washington, DC, USA, 2023.

PAH Published Dataset. This dataset is associated with the following publication: Wallace, M., J. Pleil, D. Whitaker, and K. Oliver. Recovery and reactivity of polycyclic aromatic hydrocarbons collected on selected sorbent tubes and analyzed by thermal desorption-gas chromatography/mass spectrometry. JOURNAL OF CHROMATOGRAPHY A. Elsevier Science Ltd, New York, NY, USA, 1602: 19-29, (2019).

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).