Fluorocarbons; Environmental Pollutants; Chromatography, Reverse-Phase; Spectrometry, Mass, Electrospray Ionization; Ion Mobility Spectrometry; Mass Spectrometry; Environmental Pollutants/analysis; Fluorocarbons/analysis; Fluorocarbons/chemistry
Abstract :
[en] As the occurrence of human diseases and conditions increase, questions continue to arise about their linkages to chemical exposure, especially for per-and polyfluoroalkyl substances (PFAS). Currently, many chemicals of concern have limited experimental information available for their use in analytical assessments. Here, we aim to increase this knowledge by providing the scientific community with multidimensional characteristics for 175 PFAS and their resulting 281 ion types. Using a platform coupling reversed-phase liquid chromatography (RPLC), electrospray ionization (ESI) or atmospheric pressure chemical ionization (APCI), drift tube ion mobility spectrometry (IMS), and mass spectrometry (MS), the retention times, collision cross section (CCS) values, and m/z ratios were determined for all analytes and assembled into an openly available multidimensional dataset. This information will provide the scientific community with essential characteristics to expand analytical assessments of PFAS and augment machine learning training sets for discovering new PFAS.
Disciplines :
Chemistry
Author, co-author :
Joseph, Kara M ; Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA
Boatman, Anna K; Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA
Dodds, James N; Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA
Kirkwood-Donelson, Kaylie I; Immunity, Inflammation, and Disease Laboratory, National Institute of Environmental Health Sciences, Durham, NC, 27709, USA
Ryan, Jack P; Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA
Zhang, Jian; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD, 20894, USA
Thiessen, Paul A; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD, 20894, USA
Bolton, Evan E ; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD, 20894, USA
Valdiviezo, Alan; Interdisciplinary Faculty of Toxicology, Texas A&M University, College Station, TX, 77843, USA ; Department of Veterinary Physiology and Pharmacology, Texas A&M University, College Station, TX, 77843, USA
Sapozhnikova, Yelena; Agricultural Research Service, U.S Department of Agriculture, Wyndmoor, PA, 19038, USA
Rusyn, Ivan; Interdisciplinary Faculty of Toxicology, Texas A&M University, College Station, TX, 77843, USA ; Department of Veterinary Physiology and Pharmacology, Texas A&M University, College Station, TX, 77843, USA
Baker, Erin S ; Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA. erinmsb@unc.edu ; Interdisciplinary Faculty of Toxicology, Texas A&M University, College Station, TX, 77843, USA. erinmsb@unc.edu
U.S. Department of Health & Human Services | NIH | National Institute of Environmental Health Sciences U.S. Environmental Protection Agency Intramural Research Program of the NIH Fonds National de la Recherche Luxembourg
Funding text :
This work was funded by a grant from the National Institute of Environmental Health Sciences (P42 ES027704)
and a cooperative agreement with the Environmental Protection Agency (STAR RD 84003201). This research
was supported [in part] by the Intramural Research Program of the NIH (ZIC ES103363) and the National
Center for Biotechnology Information of the National Library of Medicine (NLM), National Institutes of Health.
ELS acknowledges funding support from the Luxembourg National Research Fund (FNR) for project A18/
BM/12341006. We would also like to thank Dr. Mark Strynar for his continued guidance in PFAS analyses. The
views expressed in this manuscript do not reflect those of the funding agencies.
