Non-targeted analysis for the screening and semi-quantitative estimates of per-and polyfluoroalkyl substances in
Xuerong Li1, Danni Cui2, Brian Ng1
1Department of Chemistry and Biochemistry, Florida International University, 11200 SW 8th Street, Modesto A. Maidique Campus, Miami, FL 33199, USA; Institute of Environment, Florida International University, 11200 SW 8th Street, Modesto A. Maidique Campus, Miami, FL 33199, USA.
Abstract:
Per- and polyfluoroalkyl substances (PFAS) are a group of anthropogenic pollutants that are found ubiquitously in surface and drinking water supplies. Due to their persistent nature, bioaccumulative potential, and significant adverse health effects associated with low concentrations, they pose a concern for human and environmental exposure. With the advances in high-resolution mass spectrometry (HRMS) methods, there has been an increasing number of non-targeted analysis (NTA) approaches that allow for a more comprehensive characterization of total PFAS present in environmental samples. In this study, we have developed and compared NTA workflows based on an online solid phase extraction- liquid chromatography high resolution mass spectrometry (online SPE-LC-HRMS) method followed by data processing using Compound Discoverer and FluoroMatch for the screening of PFAS in drinking waters from populated counties in South Florida, as well as in surface waters from Biscayne Bay, Key west, and Everglades canals. Tap water showed the highest number of PFAS features, indicating a poor removal of these chemicals by water treatment or perhaps the breakdown of PFAS precursors. The high number of PFAS features identified only by CD and FluoroMatch emphasizes the complementary aspects of these data processing methods. A Semi-quantitation method for NTA (qNTA) was proposed using a global calibration curve based on existing native standards and internal standards, in which concentration estimates were determined by a regression-based model and internal standard (IS) response factors. NTA play a crucial role in the identification and prioritization of non-traditionally monitored PFAS, needed for the understanding of the toxicological and environmental impact, which are largely underestimated due to the lack of such information for many PFAS.
