Nontarget screening strategies for PFAS prioritization and identification by high resolution mass spectrometry: A review

Bugsel, Boris; Zweigle, Jonathan; Zwiener, Christian

doi:10.1016/j.teac.2023.e00216

Cited by 9 publications

(5 citation statements)

References 79 publications

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“…In this context, the application of non-targeted approaches is fundamental to discover new molecules, as only a few dozen of the several thousand existing per-and polyfluoroalkyl chemicals can be monitored by traditional targeted analysis. Accordingly, by applying liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS/MS), recent studies of biotic and environmental samples have revealed several PFASs not previously described [23][24][25][26][27][28][29][30][31][32][33][34][35].…”

Section: Introductionmentioning

confidence: 99%

Untargeted Screening of Per- and Polyfluoroalkyl Substances (PFASs) in Airborne Particulate of Three Italian E-Waste Recycling Facilities

Barola,

Bucaletti,

Moretti

et al. 2023

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Poly- and perfluorinated alkyl substances (PFASs) are widely used in the electrical and electronic appliance industry to the point that waste of electrical and electronic equipment (WEEE), also known as e-waste, creates significant potential for PFAS exposure (by inhalation, ingestion, or dermal exposure) for people handling and recycling e-waste. The aim of this work was the development of an untargeted analytical approach in order to detect the presence of possible unknown PFASs in particulate matter collected in three Italian e-waste facilities through liquid chromatography coupled to high-resolution tandem mass spectrometry (LC-HR-MS/MS) in negative ionization mode. By means of three acquisition experiments, nine compounds were detected as candidate PFASs, and three were definitively confirmed by comparison with their authentic standards. Among these, bistriflimide (bis (trifluoromethylsulfonyl) imide), an ionic liquid with several promising technological applications, was the most abundant compound detected in all three recycling plants. This is the first study associating the presence of fluorinated ionic liquids with e-waste, and as these chemicals are not only toxic and persistent but also highly mobile, our results indicate the need to include them in future PFAS research. Only further data on their actual environmental diffusion will determine whether they are emerging pollutants or not.

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Section: Introductionmentioning

confidence: 99%

Untargeted Screening of Per- and Polyfluoroalkyl Substances (PFASs) in Airborne Particulate of Three Italian E-Waste Recycling Facilities

Barola,

Bucaletti,

Moretti

et al. 2023

Separations

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“…4,5 Thus, current analytical trends emphasize complementary approaches based on organofluorine sum parameters and non-target screening (NTS) for a higher PFAS coverage. [6][7][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). 9 EOF sample preparation is combined with fluorine-sensitive and -specific detection systems like high resolution-continuum source-graphite furnace molecular absorption spectrometry (HR-CS-GFMAS).…”

Section: Introductionmentioning

confidence: 99%

“…15 For PFAS, several intrinsic properties can be used for feature prioritization in NTS. 6 The chemical mass defect (MD) is often used for prioritization of potentially unknown PFAS by removing features outside a defined MD range https://doi.org/10.26434/chemrxiv-2024-gj9fw ORCID: https://orcid.org/0000-0002-7194-1567 Content not peer-reviewed by ChemRxiv. License: CC BY-NC 4.0 4 due to the typically high number of F atoms resulting in negative to slightly positive MDs.…”

Section: Introductionmentioning

confidence: 99%

Can qualitative non-target data be indicative of PFAS contamination? First evidence by correlation with EOF in environmental samples

Zweigle,

Simon,

Meermann

et al. 2024

Preprint

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We combined and correlated non-target screening (NTS) features and extractable organic fluorine (EOF) data for PFAS analysis in environmental samples. Soils, sediments, and ashes from different locations (Germany, France, Lithuania) (n=34) were extracted and analyzed via liquid chromatography-high-resolution mass spectrometry (LC-HRMS) and high resolution-continuum source-graphite furnace molecular absorption spectrometry (HR-CS-GFMAS). NTS feature prioritization based on the mass to carbon (m/C) and mass defect to carbon (MD/C) ratio was applied to discriminate potential PFAS features from common co-extracted organic matrix. Our results show a high correlation between quantitative EOF data with the prioritized feature number (R2 = 0.87, rPearson = 0.93) as well as with the total peak area of prioritized features (R2 = 0.97, rPearson = 0.98) while commonly applied MD filtering showed no correlation with EOF. The observed highly significant correlations highlight that MD/C-m/C prioritization is associated with a good indication of the overall PFAS burden as evidenced by EOF. Also, semi-quantitative data can be extracted from PFAS-specific NTS as shown for the EOF vs. prioritized peak areas. The correlations indicate that lowly fluorinated compounds were negligible and that the EOF was mostly composed of higher fluorinated substances. We recommend further investigation of the unique complementary EOF vs. NTS combination for PFAS screening.

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“…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%

“…Eventually, the acquired information is usually compared with chemical databases (suspect screening) and molecular structures of the analytes are identified without the need for analytical standards . For PFAS, several intrinsic properties can be used for feature prioritization in NTS . The chemical mass defect (MD = m / z accurate – m / z nominal ) is often used for prioritization of potentially unknown PFAS by removing features outside a defined MD range due to the typically high number of F atoms resulting in negative to slightly positive MDs. , However, many other compounds fall in the same MD range as PFAS, hence, further improved prioritization is required to reduce false positives.…”

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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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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Nontarget screening strategies for PFAS prioritization and identification by high resolution mass spectrometry: A review

Cited by 9 publications

References 79 publications

Untargeted Screening of Per- and Polyfluoroalkyl Substances (PFASs) in Airborne Particulate of Three Italian E-Waste Recycling Facilities

Untargeted Screening of Per- and Polyfluoroalkyl Substances (PFASs) in Airborne Particulate of Three Italian E-Waste Recycling Facilities

Can qualitative non-target 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

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