Quantification and characterization of PFASs in suspended particulate matter (SPM) of German rivers using EOF, dTOPA, (non-)target HRMS

Simon, Fabian; Gehrenkemper, Lennart; Becher, Susanne; Dierkes, Georg; Langhammer, Nicole; Cossmer, Antje; Au, Marcus von der; Göckener, Bernd; Fliedner, Annette; Rüdel, Heinz; Koschorreck, Jan; Meermann, Björn

doi:10.1016/j.scitotenv.2023.163753

Cited by 14 publications

(3 citation statements)

References 55 publications

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“…3 Target analysis is not feasible for a comprehensive characterization as only a few PFAS can be quantified, thereby often drastically underestimating the total PFAS burden. 4,5 Thus, current analytical trends emphasize complementary approaches based on organofluorine sum parameters and nontarget screening (NTS) for a higher PFAS coverage. 6−8 Organofluorine sum parameters are used to determine the gap between PFAS targets and total organically bound fluorine and thereby indicate the quantity of unidentified extractable organic fluorine (EOF).…”

Section: ■ Introductionmentioning

confidence: 99%

“…Per- and polyfluoroalkyl substances (PFAS) are ubiquitous contaminants posing adverse effects to humans and the environment. , The analysis of PFAS in environmental samples is very challenging because of their diverse physical/chemical properties and the high number of individual PFAS compounds . Target analysis is not feasible for a comprehensive characterization as only a few PFAS can be quantified, thereby often drastically underestimating the total PFAS burden. , Thus, current analytical trends emphasize complementary approaches based on organofluorine sum parameters and nontarget screening (NTS) for a higher PFAS coverage. − …”

Section: Introductionmentioning

confidence: 99%

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Can Qualitative Nontarget Data Be Indicative of PFAS Contamination? First Evidence by Correlation with EOF in Environmental Samples

Zweigle,

Simon,

Meermann

et al. 2024

Environ. Sci. Technol. Lett.

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We correlated nontarget screening (NTS) features and extractable organic fluorine (EOF) data for PFAS analysis in environmental samples. Soils, sediments, and ashes from different locations (Germany, France, and Lithuania) (n = 34) were analyzed via liquid chromatography-high-resolution mass spectrometry and high-resolution continuum source-graphite furnace molecular absorption spectrometry. NTS feature prioritization based on mass to carbon (m/C) and mass defect to carbon (MD/ C) ratios was applied to discriminate potential PFAS features from common co-extracted organic matrix. Our results show a high correlation between quantitative EOF and the prioritized feature number (R 2 = 0.87; r Pearson = 0.93) and the total peak area of prioritized features (R 2 = 0.97; r Pearson = 0.98), while commonly applied MD ranges for filtering showed much weaker correlation with EOF. The observed correlations in PFAS-contaminated samples highlight that MD/C−m/C prioritization is associated with a good indication of the overall PFAS burden as evidenced by EOF. Also, semiquantitative data can be extracted as shown by EOF versus prioritized peak areas. The correlations indicate that weakly fluorinated compounds were negligible and that the EOF was mostly composed of highly fluorinated substances. Our method features the potential to automatically screen large NTS data sets for potential PFAS, determine the contribution of PFAS to EOF, and provide preliminary estimates of the overall PFAS burden.

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Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Can Qualitative Nontarget Data Be Indicative of PFAS Contamination? First Evidence by Correlation with EOF in Environmental Samples

Zweigle,

Simon,

Meermann

et al. 2024

Environ. Sci. Technol. Lett.

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“…Several studies have shown that considerable fractions of organically bound fluorine (e.g., extractable organic fluorine) in environmental and human samples cannot be explained sufficiently by routinely analyzed PFAS (target screening), which usually include less than 50 analytes [14][15][16][17]. Since almost no fluorinated organic compounds occur naturally, unknown fractions of organically bound fluorine are clear indications of anthropogenic chemicals [18].…”

Section: Introductionmentioning

confidence: 99%

PFΔScreen – An open-source tool for automated PFAS feature prioritization in non-target HRMS data

Zweigle,

Bugsel,

Fabregat-Palau

et al. 2023

Preprint

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Per- and polyfluoroalkyl substances (PFAS) are a huge group of anthropogenic chemicals with unique properties that are used in countless products and applications. Due to the high stability of their C–F bonds, PFAS or their transformation products (TPs) are persistent in the environment, leading to ubiquitous detection in various samples worldwide. Since PFAS are industrial chemicals, the availability of authentic PFAS reference standards is limited, making non-target screening (NTS) approaches based on high-resolution mass spectrometry (HRMS) necessary for a more comprehensive characterization. NTS usually is a time-consuming process, since only a small fraction of the detected chemicals can be identified. Therefore, efficient prioritization of relevant HRMS signals is one of the most crucial steps. We developed PFΔScreen, a Python-based open-source tool with a simple graphical user interface (GUI) to perform efficient feature prioritization by several PFAS specific techniques such as the highly promising MD/C-m/C approach, Kendrick mass defect analysis, diagnostic fragments (MS2), fragment mass differences (MS2) and suspect screening. Feature detection from vendor-independent MS raw data (mzML, data-dependent acquisition) is performed via pyOpenMS (or custom feature lists) with subsequent calculations for prioritization and identification of PFAS in both HPLC- and GC-HRMS data. The PFΔScreen workflow is presented on four PFAS-contaminated agricultural soil samples from south-western Germany. Over 15 classes of PFAS (more than 80 single compounds with several isomers) could be identified, including four novel classes, potentially TPs of the precursors fluorotelomer mercapto alkyl phosphates (FTMAPs). PFΔScreen can be used within the Python environment and is easily automatically installable and executable on Windows. Its source code is freely available on GitHub (https://github.com/JonZwe/PFAScreen).

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Comprehensive review of combustion ion chromatography for the analysis of total, adsorbable, and extractable organic fluorine

Shelor,

Warren,

Odinaka

et al. 2024

J of Separation Science

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Poly‐ and perfluoroalkyl substances (PFAS) are a class of persistent organic pollutants whose high stability and appreciable water solubility have led to near‐global contamination. PFAS are bioaccumulative toxins that have been linked to a myriad of disorders and have been detected nearly universally in human blood. Liquid chromatography‐tandem mass spectrometry is the most frequent method used for quantitation, though this typically only measures a few dozen of the >14 000 known PFAS and has been shown to account for a small portion of the total organic fluorine present. Sum parameter methods such as total, extractable, and adsorbable organic fluorine have emerged as alternative measurements for PFAS determination. Combustion ion chromatography has become the preferred method for organofluorine measurement where the sorbent or extract containing PFAS is combusted and the emitted hydrofluoric acid (HF) is a measure of the cumulative organofluorine present. Herein we critically review the types of organofluorine measurement, their separation from the sample matrix, and key parameters of the analytical instrument that affect sensitivity, reproducibility, and recovery with regards to PFAS analysis.

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Quantification and characterization of PFASs in suspended particulate matter (SPM) of German rivers using EOF, dTOPA, (non-)target HRMS

Cited by 14 publications

References 55 publications

Can Qualitative Nontarget Data Be Indicative of PFAS Contamination? First Evidence by Correlation with EOF in Environmental Samples

Can Qualitative Nontarget Data Be Indicative of PFAS Contamination? First Evidence by Correlation with EOF in Environmental Samples

PFΔScreen – An open-source tool for automated PFAS feature prioritization in non-target HRMS data

Comprehensive review of combustion ion chromatography for the analysis of total, adsorbable, and extractable organic fluorine

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