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ARS Home » Northeast Area » Wyndmoor, Pennsylvania » Eastern Regional Research Center » Microbial and Chemical Food Safety » Research » Publications at this Location » Publication #418362
Research Project: Technology Development, Evaluation and Validation for the Detection and Characterization of Chemical Contaminants in Foods

Location: Microbial and Chemical Food Safety

Title: Multidimensional library for the improved identification of per- and polyfluoroalkyl substances (PFAS)

Author
item JOSEPH, KARA - University Of North Carolina
item BOATMAN, ANNA - University Of North Carolina
item DODDS, JAMES - University Of North Carolina
item KIRKWOOD-DONELSON, KAYLIE - National Institute Of Environmental Health Sciences (NIEHS, NIH)
item RYAN, JACK - University Of North Carolina
item ZHANG, JIAN - National Institutes Of Health (NIH)
item THIESSEN, PAUL - National Institutes Of Health (NIH)
item BOLTON, EVAN - National Institutes Of Health (NIH)
item VALDIVIEZO, ALAN - Texas A&M University
item Sapozhnikova, Yelena
item RUSYN, IVAN - Texas A&M University
item SCHYMANSKI, EMMA - University Of Luxembourg
item BAKER, ERIN - University Of North Carolina

Submitted to: Scientific Data
Publication Type: Peer Reviewed Journal
Publication Acceptance Date: 12/20/2024
Publication Date: 1/25/2025
Citation: Joseph, K.M., Boatman, A.K., Dodds, J.N., Kirkwood-Donelson, K.L., Ryan, J.P., Zhang, J., Thiessen, P.A., Bolton, E.E., Valdiviezo, A., Sapozhnikova, Y.V., Rusyn, I., Schymanski, E.L., Baker, E.S. 2025. Multidimensional library for the improved identification of per- and polyfluoroalkyl substances (PFAS). Scientific Data. 12. Article 150. https://doi.org/10.1038/s41597-024-04363-0.
DOI: https://doi.org/10.1038/s41597-024-04363-0

Interpretive Summary: Per- and polyfluoroalkyl substances (PFAS) are a class of synthetic, fluorinated chemicals used in a variety of consumer products and industrial processes over the last 70 years. PFAS are toxic, resistant to degradation in the environment and also bioaccumulate. Common analytical methods for PFAS assess less than 50 of these analytes. However, as the list of PFAS continue to grow in magnitude and chemical complexity, more comprehensive and robust analytical techniques are becoming a necessity for their evaluations. This study generated data on multidimensional characteristics for 174 per- and polyfluoroalkyl substances (PFAS) and their resulting 280 ion types. This information provides the scientific community with valuable information for detection of PFAS in complex samples.

Technical Abstract: As the occurrence of human diseases and conditions increase, questions continue to arise about their linkages to chemical exposure. Currently, many chemical toxins and toxicants have limited experimental information available for their use in analytical assessments. Therefore, in this manuscript we hope to increase this knowledge by providing the scientific community with multidimensional characteristics for 174 per- and polyfluoroalkyl substances (PFAS) and their resulting 280 ion types. Using a platform coupling reversed-phase liquid chromatography (RPLC), drift tube ion mobility spectrometry (IMS), and mass spectrometry (MS), the retention times, collision cross section (CCS) values, and m/z ratios were evaluated for all analytes and collected in a multidimensional database. This information will provide the scientific community with essential characteristics to expand their PFAS analytical assessments and improve machine learning capabilities for discovering new PFAS. Additionally, all CCS values have been added to PubChem and the multidimensional database will be hosted on the webpage (tarheels.live/bakerlab/databases/) and populated regularly as new PFAS standards become available.