食品污染物:毒性机制,计算评估和缓解
Laura Escorihuela1, Rajesh Kumar Pathak1,2, Benjamí Martorell1
1Department of Chemical Engineering, University Rovira i Virgili, Tarragona, Spain.
Frontiers in toxicology
|January 28, 2026
概括
本综述探讨了食品污染物的计算毒理学,为动物试验提供了伦理替代方案. 它详细介绍了用于风险评估和公共卫生的分子动力学和PBPK建模等方法.
科学领域:
- 毒理学 毒理学 毒理学
- 计算科学 计算科学
- 食品安全 食品安全
背景情况:
- 评估食品污染物的人类健康风险需要了解毒理机制.
- 传统的动物试验面临着伦理和实际的局限性.
研究的目的:
- 审查用于评估食品污染物的毒性计算方法.
- 突出用于预测建模的in silico和实验数据的整合.
主要方法:
- 密度功能紧密结合,分子对接和分子动力学 (MD) 模拟用于原子级相互作用.
- 基于生理学上的药理动力学 (PBPK) 建模用于预测系统性命运.
- 定量结构-活动关系 (QSAR) 和机器学习框架.
主要成果:
- 计算方法提供了从分子启动到器官水平损伤的多层次评估.
- 在 silico 洞察可以与实验数据集成,以构建强大的预测模型.
- 这些方法支持毒理学中的3Rs原则 (取代,减少,提炼).
结论:
- 计算毒理学为食品污染物的风险评估提供了伦理和实际的替代方案.
- 综合建模方法提高了对不良影响的预测.
- 这一审查为减轻污染物风险和促进公共卫生的战略提供了信息.
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