MassIVE MSV000095980

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GNPS - PFAS Biotransformation Products: AFFF, AFFF-fed mice liver and urine, PFAS Chemical standards, and Mouse enzyme treated PFAS chemical standards

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Description

This Agilent QTOF data consists of urine and liver of mice fed AFFF, as well as PFAS chemical standards treated with mouse enzymes for biotransformation. Data acquired by Sheng Liu and David A. Dukes. It goes alongside the manuscript: "Expanding PFAS Identification with Transformation Product Libraries: Non-Targeted Analysis Reveals Biotransformation Products in Mice" published in Environmental Science & Technology An interactive dataset after FluoroMatch annotation for the urine data can be found here: https://innovativeomics.com/datasets/non-targeted-pfas-dataset-from-urine-of-afff-fed-mice/ Software with the biotransformation libraries can also be found at: https://innovativeomics.com Per- and polyfluoroalkyl substances (PFAS) are widely used persistent synthetic chemicals that have been linked to adverse health effects. While the behavior of PFAS has been evaluated in the environment, our understanding of reaction products in mammalian systems is limited. This study identified biological PFAS transformation products and generated mass spectral libraries to facilitate automated search and identification. The biological transformation products of 27 PFAS, spanning 5 chemical subclasses (alcohols, sulfonamides, carboxylic acids, ethers, and esters), were evaluated following enzymatic reaction with mouse liver S9 fractions. Four major pathways were identified by liquid chromatography-high resolution mass spectrometry: glucuronidation; sulfation; dealkylation and oxidation. Class-based fragmentation rules and associated PFAS transformation product libraries were generated and integrated into an automated non-targeted PFAS data analysis software (FluoroMatch). Fragmentation was additionally predicted for the potential transformation products of more than 2,500 PFAS in the EPA CompTox Chemicals Dashboard PFASSTRUCTv4. Generated mass spectral libraries were validated by applying FluoroMatch to a dataset of urine from aqueous film-forming foam (AFFF)-dosed mice. Toxicity predictions showed identified PFAS transformation products as potential developmental and mutagenic toxicants. This research enables more comprehensive PFAS characterization in biological systems which will improve assessment of exposures and evaluation of the associated health impacts. [doi:10.25345/C5V698Q2F] [dataset license: CC0 1.0 Universal (CC0 1.0)]

Keywords: mouse ; PFAS ; AFFF ; aqeous fire fighting foam ; enzyme ; liver ; urine ; biotransformation product ; biotransformation ; glucuronide ; conjugate ; non-targeted ; LC-HRMS/MS ; FluoroMatch ; LC-HRMS

Contact

Principal Investigators:
(in alphabetical order) 		Carrie A McDonough, Carnegie Mellon University, United States
David Dukes, Stony Brook University, United States
Jeremy Koelmel, Yale University, United States
Krystal G. Pollitt, Yale University, United States
Sheng Liu, Yale University, United States
Submitting User: jeremykoelmel
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GNPS content goes here (MSV000095980 [task=0027bc032ef84aa6b29547c8fc75d1a8])
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