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Towards Quantification Without Standards: Impacts of Environmental Matrices on the Solubilities and Ionization Efficiencies of Per- and Polyfluoroalkyl Substances (PFAS)
Citation:
Dickman, R., S. Pu, N. Sayre-Smith, J. McCord, J. Sobus, AND D. Aga. Towards Quantification Without Standards: Impacts of Environmental Matrices on the Solubilities and Ionization Efficiencies of Per- and Polyfluoroalkyl Substances (PFAS). NIEHS Superfund Research Conference, Raleigh, NC, December 14 - 16, 2022. https://doi.org/10.23645/epacomptox.21717770
Impact/Purpose:
This presentation will cover recent work developing quantitative non-targeted analysis (qNTA) models to evaluate emerging PFAS. All data used in this presentation were generated at SUNY Buffalo using purchased standards. No "real" environmental PFAS data are included in this work.
Description:
Per- and polyfluoroalkyl substances (PFAS) are anthropogenic chemicals that have been observed to elicit negative health effects in humans and wildlife. Only a small fraction of PFAS contaminants (N ≈ 40 of 12,000+) are commonly targeted in quantitative environmental analyses. Thus, the presence and fate of the majority of PFAS remain unknown. Methods are emerging that allow semi-quantitation of data-poor PFAS using non-targeted analysis approaches. Yet, semi-quantitative estimates can have significant uncertainty due to a poor understanding of sample matrix effects on PFAS solubility and ionizability. These relationships were studied under controlled experimental conditions using stable-isotope labelled PFAS standards (n=19) examined on a liquid chromatograph (LC) with a high-resolution mass spectrometer (HRMS), operated in full scan acquisition, negative electrospray ionization mode. Matrix-matched calibration data (prepared in drinking water, surface water, wastewater effluent, wastewater influent, and sludge) were compared against standard calibration data prepared in the LC initial mobile phase (95% ammonium acetateaq, 5% acetonitrile). A preliminary linear mixed-effects model was developed to evaluate the changes in empirical response factor values (i.e., HRMS measurements related to analyte solubility and ionizability) caused by the observed chemical-matrix relationships. By accounting for the observed relationships, the quantification error for emerging PFAS (i.e., those for which reference standards are not available) can be significantly reduced, thus better supporting the quantitative assessment of PFAS contamination in the environment.
URLs/Downloads:
DOI: Towards Quantification Without Standards: Impacts of Environmental Matrices on the Solubilities and Ionization Efficiencies of Per- and Polyfluoroalkyl Substances (PFAS)
PRESENTATION.PDF (PDF, NA pp, 1512.362 KB, about PDF)