REVIEW article
Front. Toxicol.
Sec. Computational Toxicology and Informatics
Food Contaminants: Mechanisms of toxicity, computational assessment, and mitigation
Provisionally accepted
- University of Rovira i Virgili, Tarragona, Spain
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Understanding the toxicological mechanisms of food contaminants is critical for assessing risks to human health. This review comprehensively examines their adverse effects, tracing the pathway from molecular initiation to systemic organ-level damage. A central focus is placed on the growing trust on computational methods as ethical and practical alternatives to traditional animal testing. The discussion encompasses a multi-scale assessment, detailing atomic-level interactions through Density Functional Tight Binding (DFTB), Molecular docking and Molecular Dynamics (MD) simulations, analyses of toxicity pathway, and prediction of systemic fate using Physiologically Based Pharmacokinetic (PBPK) modeling. We further explore how these in silico insights are integrated with experimental data to build predictive models, including Quantitative Structure-Activity Relationship (QSAR) and machine learning frameworks. Ultimately, this review aims to inform the development of effective strategies for mitigating contaminant risks, thereby advancing public health objectives and supporting the 3Rs principles (Replacement, Reduction, and Refinement) in toxicological science.
Keywords: computational modeling, Endocrine Disruptors, food contaminants, health risk assessment, Toxicity
Received: 06 Oct 2025; Accepted: 12 Dec 2025.
Copyright: © 2025 Escorihuela Marti, Pathak, Martorell Masip and Kumar. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Laura Escorihuela Marti
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