Machine learning assessment of fungicide ecotoxicity using multi-species biomarkers and an early risk warning system.

The widespread use of fungicides has raised significant concerns regarding their ecotoxicological risks. However, most existing studies are limited to single compounds, species, or endpoints. This study developed interpretable machine learning models to assess the toxicity of fungicides across soil and aquatic organisms, incorporating 30 mechanistic biomarkers (9 for soil organisms and 21 for aquatic organisms). Using 21 algorithms, 672 classification models were constructed. Gradient Boosting and Tree-based methods outperformed other approaches, achieving Receiver Operating Characteristic - Area Under the Curve values of 0.990-1.000 (training) and 0.861-1.000 (testing). Internal validation (leave-one-out cross-validation, repeated 5-fold validation, and bootstrap resampling) and external validation (independent test set) collectively confirmed the model's robust predictive capability and strong generalization performance. SHapley Additive exPlanations analysis identified malondialdehyde (MDA) and reactive oxygen species (ROS) as the most influential biomarkers. An early-risk warning tool with a graphical user interface was developed using MDA and ROS for rapid risk assessment. This study establishes a mechanism-driven framework that leverages machine learning and key biomarkers to not only advance the predictive assessment of fungicide ecological risks but also provide a scientific basis for proactive early risk warning and targeted management.

• Publication year

  2026

• Venue

  Environment International

• Publication date

  2026-01-21

• Fields of study

  Biology, Medicine, Computer Science, Environmental Science

• Identifiers
  DOI 10.1016/j.envint.2026.110089PMID 41579679
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Machine Learning‐Enabled Drug‐Induced Toxicity Prediction

  2025cited by this paper
• A comprehensive machine learning-based models for predicting mixture toxicity of azole fungicides toward algae (Auxenochlorella pyrenoidosa).

  2024cited by this paper
• Generative Artificial Intelligence: A New Engine for Advancing Environmental Science and Engineering.

  2024cited by this paper
• Classification and Regression Machine Learning Models for Predicting the Combined Toxicity and Interactions of Antibiotics and Fungicides Mixtures.

  2024cited by this paper
• ARKA: a framework of dimensionality reduction for machine-learning classification modeling, risk assessment, and data gap-filling of sparse environmental toxicity data.

  2024cited by this paper
• Toxic interactions at the physiological and biochemical levels of green algae under stress of mixtures of three azole fungicides.

  2024cited by this paper
• Effects of single and combined exposure of virgin or aged polyethylene microplastics and penthiopyrad on zebrafish (Danio rerio).

  2024cited by this paper
• Border cell population size and oxidative stress in the root apex of Triticum aestivum seedlings exposed to fungicides

  2024cited by this paper
• Effects of pyraclostrobin on growth, oxidative stress, and gene expression in relation to stress and ATP-binding cassette transporters in Tetrahymena thermophila

  2023cited by this paper
• Fosthiazate, a soil-applied nematicide, induces oxidative stress, neurotoxicity and transcriptome aberrations in earthworm (Eisenia fetida).

  2023cited by this paper
• Fluopicolide-Induced Oxidative Stress and DNA Damage in the Earthworm Eisenia foetida

  2023cited by this paper
• Subchronic exposure to Epoxiconazole induced-heart damage in male Wistar rats.

  2022cited by this paper
• Aquatic Ecological Risk Evaluation of Chiral Triazole Fungicide Prothioconazole and Its Metabolite Prothioconazole-Desthio on Lemna minor

  2022cited by this paper
• Fludioxonil, a phenylpyrrol pesticide, induces Cytoskeleton disruption, DNA damage and apoptosis via oxidative stress on rat glioma cells.

  2022cited by this paper
• Bromuconazole fungicide induces cell cycle arrest and apoptotic cell death in cultured human colon carcinoma cells (HCT116) via oxidative stress process

  2022cited by this paper
• Hydrogen sulfide-induced oxidative stress mediated apoptosis via mitochondria pathway in embryo-larval stages of zebrafish.

  2022cited by this paper
• Microplastics exposure causes oxidative stress and microbiota dysbiosis in planarian Dugesia japonica

  2022cited by this paper
• Toxicological Comparison of Mancozeb and Zoxamide Fungicides at Environmentally Relevant Concentrations by an In Vitro Approach

  2021cited by this paper
• Ecotoxicity Evaluation of Azoxystrobin on Eisenia fetida in Different Soils.

  2021cited by this paper
• Relative comparison of strobilurin fungicides at environmental levels: Focus on mitochondrial function and larval activity in early staged zebrafish (Danio rerio).

  2021cited by this paper
• Tebuconazole-induced toxicity and the protective effect of Ficus carica extract in Neotropical fruit-eating bats.

  2021cited by this paper
• Ecotoxicological effect of ketoconazole on the antioxidant system of Daphnia similis.

  2021cited by this paper
• Oxidative stress, intestinal damage, and cell apoptosis: Toxicity induced by fluopyram in Caenorhabditis elegans.

  2021cited by this paper
• Machine Learning: New Ideas and Tools in Environmental Science and Engineering.

  2021cited by this paper
• Toxicity of the novel fungicide oxathiapiprolin to Chlorella vulgaris: Assessments at different levels of biological organization.

  2021cited by this paper
• The research progress in and perspective of potential fungicides: Succinate dehydrogenase inhibitors.

  2021cited by this paper
• Enantioselective bioaccumulation and toxicity of the novel chiral antifungal agrochemical penthiopyrad in zebrafish (Danio rerio).

  2021cited by this paper
• DNA damage and cell apoptosis induced by fungicide difenoconazole in mouse mononuclear macrophage RAW264.7

  2021cited by this paper
• Toxic mechanism of three azole fungicides and their mixture to green alga Chlorella pyrenoidosa.

  2020cited by this paper
• The effects of a short-term exposure to propiconazole in zebrafish (Danio rerio) embryos

  2020cited by this paper
• Short-term developmental effects and potential mechanisms of azoxystrobin in larval and adult zebrafish (Danio rerio).

  2018cited by this paper
• Evaluation of the toxic response induced by azoxystrobin in the non-target green alga Chlorella pyrenoidosa.

  2018cited by this paper
• Integrated assessment of oxidative stress and DNA damage in earthworms (Eisenia fetida) exposed to azoxystrobin.

  2014cited by this paper
• Stereoselectivity in bioaccumulation and excretion of epoxiconazole by mealworm beetle (Tenebrio molitor) larvae.

  2014cited by this paper
• Pyraclostrobin wash-off from sugarcane leaves and aerobic dissipation in agricultural soil.

  2014cited by this paper
• Peeking Inside the Black Box: Visualizing Statistical Learning With Plots of Individual Conditional Expectation

  2013cited by this paper
• Leaching of azoxystrobin and its degradation product R234886 from Danish agricultural field sites.

  2012cited by this paper
• Occurrence of Azoxystrobin, Propiconazole, and Selected Other Fungicides in US Streams, 2005–2006

  2011cited by this paper
• Support vector machines for classification and regression.

  2010cited by this paper
• Best Practices for QSAR Model Development, Validation, and Exploitation

  2010cited by this paper
• Gaussian Naive Bayes for Online Training Assessment in Virtual Reality-Based Simulators

  2009cited by this paper
• Extremely randomized trees

  2006cited by this paper
• A comparison of predicted and measured levels of runoff-related pesticide concentrations in small lowland streams on a landscape level.

  2005cited by this paper
• How Closely Do Acute Lethal Concentration Estimates Predict Effects of Toxicants on Populations?

  2005cited by this paper
• Stochastic gradient boosting

  2002cited by this paper
• SMOTE: Synthetic Minority Over-sampling Technique

  2002cited by this paper
• Classification trees as an alternative to linear discriminant analysis.

  2002cited by this paper
• Random Forests

  2001cited by this paper
• Greedy function approximation: A gradient boosting machine.

  2001cited by this paper
• A decision-theoretic generalization of on-line learning and an application to boosting

  1997cited by this paper
• Bagging Predictors

  1996cited by this paper
• A survey of decision tree classifier methodology

  1991cited by this paper
• Applied Logistic Regression, Second Edition

  1989cited by this paper
• Learning representations by back-propagating errors

  1986cited by this paper
• Nearest neighbor pattern classification

  1967cited by this paper

• No citing papers are available for this paper.