ArticleEnvironmental science & technology2022
MS2Tox Machine Learning Tool for Predicting the Ecotoxicity of Unidentified Chemicals in Water by Nontarget LC-HRMS.
Article in Environmental science & technology, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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Who cites it
29 citing papers in PubMed, 75 citations in OpenAlex.
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- Molecular Representation and Closed-Loop Validation for Toxicity Assessment of Organic Compounds in Ambient Air PMEnvironmental science & technology · 2026Article
- Molecular networking, conformal predictions and revised fingerprint-based models for discovering endocrine disruptors in mixtures.Analytical and bioanalytical chemistry · 2026Article
- G.AI.A: An Integrated Machine-Learning Platform for Predicting Bioaccumulation and Ecotoxicity of Pharmaceuticals.Journal of chemical information and modeling · 2026Article
- Ionization efficiency prediction of electrospray ionization mass spectrometry analytes based on molecular fingerprints and cumulative neutral losses.Journal of cheminformatics · 2025Article
- Progress and future outlook towards a safe and sustainable production and use of chemicals.Communications chemistry · 2025Review
- Mining Structural Information from Gas Chromatography-Electron-Impact Ionization-Mass Spectrometry Data for Analytical-Descriptor-Based Quantitative Structure-Activity Relationship.Journal of xenobiotics · 2025Article
- Review
- Active Learning Improves Ionization Efficiency Predictions and Quantification in Nontargeted LC/HRMS.Analytical chemistry · 2025Article
- Prioritization of Unknown LC-HRMS Features Based on Predicted Toxicity Categories.Environmental science & technology · 2025Article
- Advancing the Spatiotemporal Dimension of Wildlife-Pollution Interactions.Environmental science & technology letters · 2025Review
- Machine Learning-based Classification for the Prioritization of Potentially Hazardous Chemicals with Structural Alerts in Nontarget Screening.Environmental science & technology · 2025Article
- Communicating with Stakeholders to Identify High-Impact Research Directions for Non-Targeted Analysis.Analytical chemistry · 2025Review
- MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data.Journal of cheminformatics · 2025Article
- Advances in environmental analysis of high molecular weight disinfection byproducts.Analytical and bioanalytical chemistry · 2025Review
- Progress, applications, and challenges in high-throughput effect-directed analysis for toxicity driver identification - is it time for HT-EDA?Analytical and bioanalytical chemistry · 2025Review
- Quantification Approaches in Non-Target LC/ESI/HRMS Analysis: An Interlaboratory Comparison.Analytical chemistry · 2024Article
Corrections and comments
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Authors and funding
6 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
To achieve water quality objectives of the zero pollution action plan in Europe, rapid methods are needed to identify the presence of toxic substances in complex water samples. However, only a small fraction of chemicals detected with nontarget high-resolution mass spectrometry can be identified, and fewer have ecotoxicological data available. We hypothesized that ecotoxicological data could be predicted for unknown molecular features in data-rich high-resolution mass spectrometry (HRMS) spectra, thereby circumventing time-consuming steps of molecular identification and rapidly flagging molecules of potentially high toxicity in complex samples. Here, we present MS2Tox, a machine learning method, to predict the toxicity of unidentified chemicals based on high-resolution accurate mass tandem mass spectra (MS
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.