Development and validation of a high resolving power absolute quantitative per- and polyfluoroalkyl substances method
Jeffrey R Enders1,2, Rebecca A Weed1, Emily H Griffith3
1Molecular Education, Technology and Research Innovate Center (METRIC), North Carolina State University, Raleigh, North Carolina.
Rapid Communications in Mass Spectrometry : RCM
|March 11, 2022
Summary
This study demonstrates a new method for accurately quantifying per- and polyfluoroalkyl substances (PFAS) using high-resolution accurate mass spectrometry. The approach utilizes open-source software, enhancing data sharing for environmental research.
Area of Science:
- Environmental Chemistry
- Analytical Chemistry
- Mass Spectrometry
Background:
- Absolute quantitation and non-targeted analysis of per- and polyfluoroalkyl substances (PFAS) on a single mass spectrometry instrument is highly desirable for researchers.
- High-resolution accurate mass (HRAM) instrumentation offers advantages over traditional methods for absolute quantitation.
- Utilizing vendor-neutral software can improve collaboration in environmental PFAS studies.
Purpose of the Study:
- To establish and validate a method for absolute quantitation of 45 PFAS using HRAM instrumentation.
- To demonstrate the feasibility of using open-source, vendor-neutral software for PFAS data processing.
- To improve the accuracy and reproducibility of PFAS quantitation.
Main Methods:
- Liquid chromatography-mass spectrometry (LC-MS) on an Orbitrap Exploris 240 was employed for quantitation using MS1 peak areas.
- Isotope pattern matching and MS2 fragmentation pattern matching were used for qualitative identification.
- A fluorinated chromatographic column was utilized for enhanced PFAS separation, and the method was validated according to EPA Method 537.1 guidelines using Skyline software.
Main Results:
- The validated limits of quantitation for 45 PFAS compounds were determined, with most falling within the 2-50 ng/L range.
- Accuracy and reproducibility metrics were established for the validated method.
- Four new Chemours-specific compounds (PEPA, PFO3OA, PFO4DA, PFO5DoA) were successfully validated.
Conclusions:
- The developed method enables reproducible absolute quantitation of PFAS on an HRAM platform.
- The use of open-source, vendor-neutral software facilitates data sharing among laboratories and institutions.
- This approach supports more robust and collaborative environmental PFAS research.
