Per- and Polyfluoroalkyl Substances (PFAS) in PubChem: 7 Million and Growing

Environmental Science & Technology, Год журнала: 2023, Номер 57(44), С. 16918 - 16928

Опубликована: Окт. 23, 2023

Per- and polyfluoroalkyl substances (PFAS) are of high concern, with calls to regulate them as a class. In 2021, the Organisation for Economic Co-operation Development (OECD) revised definition PFAS include any chemical containing at least one saturated CF2 or CF3 moiety. The consequence is that largest open collections, PubChem, 116 million compounds, now contains over 7 under this definition. These numbers several orders magnitude higher than previously established lists (typically thousands entries) pose an incredible challenge researchers computational workflows alike. This article describes dynamic, openly accessible effort navigate explore >7 >21 fluorinated compounds (September 2023) in PubChem by establishing "PFAS Fluorinated Compounds PubChem" Classification Browser (or "PubChem Tree"). A total 36500 nodes support browsing content according categories, including classification, structural properties, regulatory status, presence existing suspect lists. Additional annotation associated data can be used create subsets (and thus manageable databases) interest wide range environmental, regulatory, exposomics, other applications.

Язык: Английский

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Inconsistencies in the EU regulatory risk assessment of PFAS call for readjustment

Environment International, Год журнала: 2024, Номер 186, С. 108614 - 108614

Опубликована: Март 29, 2024

Recognition of per- and polyfluoroalkyl substances (PFAS) as widespread environmental pollutants a consequent risk to human health, has recently made the European Union (EU) adopt several regulatory measures for their management. The coherence these is challenged by diversity ubiquitous occurrence PFAS, which also complicates EU's endeavor advance justified, harmonized, transparent approaches in assessment chemical risks. Our study critically reviews approach applying comparative analysis current pending thresholds issued chemicals water bodies, drinking water, certain foodstuffs. shows that level health protection embedded studied may differ three orders magnitude, even similar exposure settings. This likely confuse common understanding toxicity risks PFAS undermine reasonable decision-making equal treatment different stakeholders. We indicate currently, no consensus exists on appropriate required regarding adopted tolerable intake value EU too cautious. Based our analysis, we propose some simple solutions how regulations implicit or application could be improved. further conclude instead setting EU-wide all compartments, providing member states with flexibility consider case-specific factors, such regional background concentrations food consumption rates, national procedures would result more sustainable management without compromising scientific foundation assessment, legitimacy policy framework public health.

Язык: Английский

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Multidimensional library for the improved identification of per- and polyfluoroalkyl substances (PFAS)

Scientific Data, Год журнала: 2025, Номер 12(1)

Опубликована: Янв. 25, 2025

Abstract As the occurrence of human diseases and conditions increase, questions continue to arise about their linkages chemical exposure, especially for per-and polyfluoroalkyl substances (PFAS). Currently, many chemicals concern have limited experimental information available use in analytical assessments. Here, we aim increase this knowledge by providing scientific community with multidimensional characteristics 175 PFAS resulting 281 ion types. Using a platform coupling reversed-phase liquid chromatography (RPLC), electrospray ionization (ESI) or atmospheric pressure (APCI), drift tube mobility spectrometry (IMS), mass (MS), retention times, collision cross section (CCS) values, m/z ratios were determined all analytes assembled into an openly dataset. This will provide essential expand assessments augment machine learning training sets discovering new PFAS.

Язык: Английский

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PFAS in Landfill Leachate: Practical Considerations for Treatment and Characterization

Journal of Hazardous Materials, Год журнала: 2024, Номер unknown, С. 136685 - 136685

Опубликована: Ноя. 1, 2024

Язык: Английский

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Analytical methodologies and occurrence of per- and polyfluorinated alkyl substances – A review

Journal of Chromatography Open, Год журнала: 2023, Номер 4, С. 100089 - 100089

Опубликована: Июль 1, 2023

Poly- and perfluoroalkyl substances (PFASs) are a family of compounds anthropogenic origin that, as result the strength C-F bonds, possess excellent physicochemical properties that make them chemically stable, resistant to degradation (even at high temperatures); characteristics which have led their use for wide range applications. Nonetheless, counterpart, PFASs innate resistance chemical, physical, and/or biological degradation, increases persistence in environment also leads entrance food matrices, up point they even been designated "forever chemicals". This review article pretends provide global vision current analytical methods determination techniques being used variety matrices (mainly, environmental, matrices), including occurrence, with special emphasis works published between 2018 2023. Furthermore, has made challenges well advancements sensor technologies made.

Язык: Английский

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PFΔScreen — an open-source tool for automated PFAS feature prioritization in non-target HRMS data

Analytical and Bioanalytical Chemistry, Год журнала: 2023, Номер 416(2), С. 349 - 362

Опубликована: Ноя. 30, 2023

Abstract Per- and polyfluoroalkyl substances (PFAS) are a huge group of anthropogenic chemicals with unique properties that used in countless products applications. Due to the high stability their C-F bonds, PFAS or transformation (TPs) persistent environment, leading ubiquitous detection various samples worldwide. Since industrial chemicals, availability authentic reference standards is limited, making non-target screening (NTS) approaches based on high-resolution mass spectrometry (HRMS) necessary for more comprehensive characterization. NTS usually time-consuming process, since only small fraction detected can be identified. Therefore, efficient prioritization relevant HRMS signals one most crucial steps. We developed PFΔ Screen , Python-based open-source tool simple graphical user interface (GUI) perform feature using several PFAS-specific techniques such as highly promising MD/C-m/C approach, Kendrick defect analysis, diagnostic fragments (MS 2 ), fragment differences suspect screening. Feature from vendor-independent MS raw data (mzML, data-dependent acquisition) performed via pyOpenMS (or custom lists) subsequent calculations identification both HPLC- GC-HRMS data. The workflow presented four PFAS-contaminated agricultural soil south-western Germany. Over 15 classes (more than 80 single compounds isomers) could identified, including novel classes, potentially TPs precursors fluorotelomer mercapto alkyl phosphates (FTMAPs). within Python environment easily automatically installable executable Windows. Its source code freely available GitHub ( https://github.com/JonZwe/PFAScreen ). Graphical abstract

Язык: Английский

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Target and untargeted screening of perfluoroalkyl substances in biota using liquid chromatography coupled to quadrupole time of flight mass spectrometry

Journal of Chromatography A, Год журнала: 2023, Номер 1701, С. 464066 - 464066

Опубликована: Май 12, 2023

Язык: Английский

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Non-targeted analysis of per- and polyfluorinated substances in consumer food packaging

Chemosphere, Год журнала: 2024, Номер 360, С. 142436 - 142436

Опубликована: Май 24, 2024

Язык: Английский

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Combining Advanced Analytical Methodologies to Uncover Suspect PFAS and Fluorinated Pharmaceutical Contributions to Extractable Organic Fluorine in Human Serum (Tromsø Study)

Environmental Science & Technology, Год журнала: 2024, Номер 58(29), С. 12943 - 12953

Опубликована: Июль 10, 2024

A growing number of studies have reported that routinely monitored per- and polyfluoroalkyl substances (PFAS) are not sufficient to explain the extractable organic fluorine (EOF) measured in human blood. In this study, we address gap by screening pooled serum collected over 3 decades (1986-2015) Tromsø (Norway) for >5000 PFAS >300 fluorinated pharmaceuticals. We combined multiple analytical techniques (direct infusion Fourier transform ion cyclotron resonance mass spectrometry, liquid chromatography-Orbitrap-high-resolution total oxidizable precursors assay) a three-step suspect process which aimed at unequivocal identification. This approach uncovered presence one eight pharmaceuticals (including some metabolites) serum. While only accounted 2-4% EOF, 0-63% their contribution increased recent years. Although often contain 1-3 atoms, our results indicate they can contribute significantly EOF. Indeed, from allowed us close organofluorine balance 2015, indicating good understanding compounds humans. However, portion EOF 1986 2007 still remained unexplained.

Язык: Английский

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Per- and poly-fluoroalkyl substances: A review of sources, properties, chromatographic detection, and toxicological implications

AIMS environmental science, Год журнала: 2025, Номер 12(2), С. 321 - 351

Опубликована: Янв. 1, 2025

Язык: Английский

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