From High Resolution Tandem Mass Spectrometry to Pollutant Toxicity AI-Based Prediction: A Case Study of 7 Endocrine Disruptors Endpoints

Environmental Science & Technology, Journal Year: 2025, Volume and Issue: unknown

Published: March 2, 2025

Based on high-resolution mass spectrometry (HRMS), nontarget analysis (NTA) can rapidly identify and characterize numerous hazardous substances in complex environmental samples. However, the intricate identification process often results underutilization of many features. Even when chemical structures are identified, their toxicological effects health outcomes may remain unknown. To address these challenges, this study introduces MSFragTox, a novel approach that leverages rich fragmentation spectra inherent high resolution tandem (MS/MS) to directly predict toxicity. This method integrates MS/MS data with high-throughput screening (HTS) assays, focusing seven endocrine disruption-related endpoints from Tox21, uses MS-derived fingerprints: substructure probability vectors construct toxicity predictions using machine learning algorithms. The best model demonstrated robust performance an average area under receiver operating characteristic curve (AUROC) 0.845 test set, outperforming models based traditional molecular fingerprints descriptors. Additionally, web client (http://ms.envwind.site:8500) is provided for users screen data. Furthermore, in-depth analyses commonalities differences substructures reveal mechanisms underlying across endpoints. Using we validated potential endocrine-disrupting corresponding real samples, highlighting feasibility studying through its applications risk prediction early warning

Language: Английский

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Global research trends on the human exposome: a bibliometric analysis (2005–2024)

Environmental Science and Pollution Research, Journal Year: 2025, Volume and Issue: unknown

Published: March 8, 2025

Abstract Exposome represents one of the most pressing issues in environmental science research field. However, a comprehensive summary worldwide human exposome is lacking. We aimed to explore bibliometric characteristics scientific publications on exposome. A analysis from 2005 December 2024 was conducted using Web Science accordance with PRISMA guidelines. Trends/hotspots were investigated keyword frequency, co-occurrence, and thematic map. Sex disparities terms citations examined. From 2024, 931 published 363 journals written by 4529 authors 72 countries. The number tripled during last 5 years. Publications females (51% as first 34% authors) cited fewer times (13,674) than males (22,361). Human studies mainly focused air pollution, metabolomics, chemicals (e.g., per- polyfluoroalkyl substances (PFAS), endocrine-disrupting chemicals, pesticides), early-life exposure, biomarkers, microbiome, omics, cancer, reproductive disorders. Social built environment factors, occupational multi-exposure, digital exposure screen use), climate change, late-life received less attention. Our results uncovered high-impact countries, institutions, journals, references, authors, key trends/hotspots. use technologies sensors, wearables) data artificial intelligence) has blossomed overcome challenges could provide valuable knowledge toward precision prevention. risk scores represent promising avenue.

Language: Английский

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Community Needs and Proposed Solutions for a Broadly Applicable Standard/QC Mixture for High-Resolution Mass Spectrometry-Based Non-Targeted Analysis

Analytical Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 5, 2025

Non-targeted analysis (NTA) using high-resolution mass spectrometry (HRMS) is a global chemical screening approach that generates information-rich data which can be used to detect and identify unknown chemicals. NTA powerful increasingly being for variety of sample types, research fields, goals. However, there are challenges associated with accurate assessments quality method performance, comparability across laboratories/instruments/methods, communication results/confidence. A standard mixture containing sufficient number diversity chemicals would help address these needs, but not yet commercially available. Thus, we conducted survey 146 researchers examine desired requirements the broad studies, goals where applied. We also compare this feedback previously published in-house mixtures, which, argue, models adjusted fit community's needs possibly commercialized. Reversed-phase liquid chromatography HRMS one most common methods NTA; therefore, focused on characteristics necessary types methods. intend information communicate need an interdisciplinary mixture, importance implementing standards, lower barriers vendor development distribution.

Language: Английский

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Targeted determination of volatile fluoroalkyl pollutants and non-targeted screening for environmental monitoring

Talanta, Journal Year: 2025, Volume and Issue: unknown, P. 127944 - 127944

Published: March 1, 2025

Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants known for their toxicity, mobility, bioaccumulation. Efficient sample preparation analysis of these compounds critical monitoring. In this study, a novel analytical methodology is presented, integrating dynamic headspace extraction (DHS) thermal desorption (TD) with one-dimensional (1D) two-dimensional (2D) gas chromatography-time-of-flight mass spectrometry (GC-TOFMS) the quantification target volatile semi-volatile PFAS. Such an approach also enables non-targeted screening other classes in aqueous samples. The method was optimized validated nine (semi-)volatile PFAS, including fluorotelomer alcohols (FTOHs), acrylate (FTAc), alkyl sulfonamides (FOSA, FOSE). Three types adsorbent materials were evaluated during enrichment step, among which Tenax TA demonstrated superior recovery reproducibility. Extraction volumes 1 L, 2 5 L tested, providing most consistent recoveries achieved detection limits as low 2.17 ng L-1, indicating high sensitivity. case study involving water from industrial site, enhanced separation capabilities GC×GC-TOFMS enabled identification 115 additional environmentally relevant compounds, halogen-containing monoaromatics, polycyclic aromatic hydrocarbons. This integrated DHS-TD-GC×GC-TOFMS provides robust suitable solution targeted PFAS monitoring, combining sensitivity selectivity simultaneous - particularly advantageous feature monitoring chemicals real

Language: Английский

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Tire Rubber-Derived Cyclic Amines in Urban Ambient Particulate Matter in Shanghai

ACS Earth and Space Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 20, 2025

Language: Английский

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