TY - JOUR

T1 - Practical application guide for the discovery of novel PFAS in environmental samples using high resolution mass spectrometry

AU - Strynar, Mark

AU - McCord, James

AU - Newton, Seth

AU - Washington, John

AU - Barzen-Hanson, Krista

AU - Trier, Xenia

AU - Liu, Yanna

AU - Dimzon, Ian Ken

AU - Bugsel, Boris

AU - Zwiener, Christian

AU - Munoz, Gabriel

N1 - © 2023. This is a U.S. Government work and not under copyright protection in the US; foreign copyright protection may apply.

PY - 2023

Y1 - 2023

N2 - BACKGROUND: The intersection of the topics of high-resolution mass spectrometry (HRMS) and per- and polyfluoroalkyl substances (PFAS) bring together two disparate and complex subjects. Recently non-targeted analysis (NTA) for the discovery of novel PFAS in environmental and biological media has been shown to be valuable in multiple applications. Classical targeted analysis for PFAS using LC-MS/MS, though growing in compound coverage, is still unable to inform a holistic understanding of the PFAS burden in most samples. NTA fills at least a portion of this data gap.OBJECTIVES: Entrance into the study of novel PFAS discovery requires identification techniques such as HRMS (e.g., QTOF and Orbitrap) instrumentation. This requires practical knowledge of best approaches depending on the purpose of the analyses. The utility of HRMS applications for PFAS discovery is unquestioned and will likely play a significant role in many future environmental and human exposure studies.METHODS/RESULTS: PFAS have some characteristics that make them standout from most other chemicals present in samples. Through a series of tell-tale PFAS characteristics (e.g., characteristic mass defect range, homologous series and characteristic fragmentation patterns), and case studies different approaches and remaining challenges are demonstrated.IMPACT STATEMENT: The identification of novel PFAS via non-targeted analysis using high resolution mass spectrometry is an important and difficult endeavor. This synopsis document will hopefully make current and future efforts on this topic easier to perform for novice and experienced alike. The typical time devoted to NTA PFAS investigations (weeks to months or more) may benefit from these practical steps employed.

AB - BACKGROUND: The intersection of the topics of high-resolution mass spectrometry (HRMS) and per- and polyfluoroalkyl substances (PFAS) bring together two disparate and complex subjects. Recently non-targeted analysis (NTA) for the discovery of novel PFAS in environmental and biological media has been shown to be valuable in multiple applications. Classical targeted analysis for PFAS using LC-MS/MS, though growing in compound coverage, is still unable to inform a holistic understanding of the PFAS burden in most samples. NTA fills at least a portion of this data gap.OBJECTIVES: Entrance into the study of novel PFAS discovery requires identification techniques such as HRMS (e.g., QTOF and Orbitrap) instrumentation. This requires practical knowledge of best approaches depending on the purpose of the analyses. The utility of HRMS applications for PFAS discovery is unquestioned and will likely play a significant role in many future environmental and human exposure studies.METHODS/RESULTS: PFAS have some characteristics that make them standout from most other chemicals present in samples. Through a series of tell-tale PFAS characteristics (e.g., characteristic mass defect range, homologous series and characteristic fragmentation patterns), and case studies different approaches and remaining challenges are demonstrated.IMPACT STATEMENT: The identification of novel PFAS via non-targeted analysis using high resolution mass spectrometry is an important and difficult endeavor. This synopsis document will hopefully make current and future efforts on this topic easier to perform for novice and experienced alike. The typical time devoted to NTA PFAS investigations (weeks to months or more) may benefit from these practical steps employed.

KW - Faculty of Science

KW - PFAS

KW - Non targeted analysis

KW - Emerging contaminants of concern

U2 - 10.1038/s41370-023-00578-2

DO - 10.1038/s41370-023-00578-2

M3 - Journal article

C2 - 37516787

VL - 33

SP - 575

EP - 588

JO - Journal of Exposure Science and Environmental Epidemiology

JF - Journal of Exposure Science and Environmental Epidemiology

SN - 1559-0631

IS - 4

ER -