Practical Semiquantification Strategy for Estimating Suspect Per- and Polyfluoroalkyl Substance (PFAS) Concentrations

• DOI: 10.1021/jasms.3c00019
• Publication Date: 2023-04-05T17:57:46Z
• Authors: Dunping Cao; Trever Schwichten...; Chenyang Duan; Lan Xue; Derek Muensterman; Jennifer Field
• Keywords: Suspect

Semiquantitation of suspect per- and polyfluoroalkyl substances (PFAS) in complex mixtures is challenging due to the increasing number PFAS. Traditional 1:1 matching strategies require selecting calibrants (target-surrogate standard pairs) based on head group, fluorinated chain length, retention time, which time-consuming requires expert knowledge. Lack uniformity calibrant selection for estimating concentrations among different laboratories makes comparing reported difficult. In this study, a practical approach whereby area counts 50 anionic 5 zwitterionic/cationic target PFAS were ratioed average their respective stable-isotope labeled surrogates create "average calibration curves" suspects detected negative- positive-ionization mode liquid chromatography quadrupole time-of-flight mass spectrometry. The curves fitted with log-log weighted linear regression models. two models evaluated accuracy prediction interval predicting concentrations. then used estimate concentration well-characterized aqueous film-forming foam. Weighted resulted more that fell within 70-130% known value narrower intervals than transformation approach. summed calculated by 8 16% those estimated strategy. curve can be easily expanded applied any even if confidence structure low or unknown.