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Understanding the electrospray ionization response factors of per- and poly-fluoroalkyl substances (PFAS)

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Abstract

Per- and polyfluoroalkyl substances (PFAS) are used extensively in commercial products. Their unusual solubility properties make them an ideal class of compounds for various applications. However, these same properties have led to significant contamination and bioaccumulation given their persistence in the environment. Development of analytical techniques to detect and quantify these compounds must take into account the potential for these properties to perturb these measurements, specifically the potential to bias the electrospray ionization (ESI) process. Direct injection ESI analysis of 23 different PFAS species revealed that hydrophobicity and PFAS class can predict the ESI overall response factors. In this study, a method for predicting the behavior of individual PFAS compounds, including relative retention order in chromatography, is presented which is simply based on the number of fluorine atoms in the molecule as well as the class of the compound (e.g., perfluroalkylcarboxylic acids) vs. computational estimations (e.g., non-polar surface area and logP).

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Funding

Funding for this work was provided by a grant from the National Institute of Environmental Health Sciences (P42ES031009).

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Authors and Affiliations

  1. Molecular Education Technology and Research Innovate Center (METRIC), North Carolina State University, 2620 Yarbrough Drive, Raleigh, NC, 27695, USA

    Jeffrey R. Enders & David C. Muddiman

  2. Department of Biological Sciences, North Carolina State University, Raleigh, NC, 27695, USA

    Jeffrey R. Enders

  3. Department of Chemistry, North Carolina State University, 2620 Yarbrough Drive, Raleigh, NC, 27695, USA

    Grace M. O’Neill, Jerry L. Whitten & David C. Muddiman

Authors
  1. Jeffrey R. Enders
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  2. Grace M. O’Neill
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  3. Jerry L. Whitten
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  4. David C. Muddiman
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Corresponding author

Correspondence to David C. Muddiman.

Ethics declarations

This work was performed in part by the Molecular Education, Technology and Research Innovation Center (METRIC) at NC State University, which is supported by the State of North Carolina.

Conflict of interest

The authors declare no competing interests.

Additional information

Published in the topical collection Per- and Polyfluoroalkyl Substances (PFAS) – Contaminants of Emerging Concern with guest editors Erin Baker and Detlef Knappe.

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Enders, J.R., O’Neill, G.M., Whitten, J.L. et al. Understanding the electrospray ionization response factors of per- and poly-fluoroalkyl substances (PFAS). Anal Bioanal Chem 414, 1227–1234 (2022). https://doi.org/10.1007/s00216-021-03545-8

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  • DOI: https://doi.org/10.1007/s00216-021-03545-8

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