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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 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\n                    <jats:italic>in silico<\/jats:italic>\n                    insights are integrated with experimental data to build predictive models, including Quantitative Structure-Activity Relationship 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.\n                  <\/jats:p>","DOI":"10.3389\/ftox.2025.1719447","type":"journal-article","created":{"date-parts":[[2026,1,12]],"date-time":"2026-01-12T05:45:39Z","timestamp":1768196739000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":3,"title":["Food contaminants: mechanisms of toxicity, computational assessment, and mitigation"],"prefix":"10.3389","volume":"7","author":[{"given":"Laura","family":"Escorihuela","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rajesh Kumar","family":"Pathak","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Benjam\u00ed","family":"Martorell","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vikas","family":"Kumar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1965","published-online":{"date-parts":[[2026,1,12]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"66","DOI":"10.1080\/17435390.2020.1842537","article-title":"Interaction of nanoparticles with biological macromolecules: a review of molecular docking studies","volume":"15","author":"Abdelsattar","year":"2021","journal-title":"Nanotoxicology"},{"key":"B2","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/J.SOFTX.2015.06.001","article-title":"GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"B3","doi-asserted-by":"publisher","first-page":"957148","DOI":"10.3389\/FMICB.2022.957148\/XML","article-title":"Microbial detoxification of mycotoxins in food","volume":"13","author":"Abraham","year":"2022","journal-title":"Front. 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