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通过蒙特卡洛方法对白 (Colinus virginianus) 的长期毒性进行模拟

Nadia Iovine¹, Alla P Toropova¹, Andrey A Toropov¹

¹Department of Environmental, Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy.

Journal of xenobiotics

|January 23, 2025

概括

这项研究开发了在白中农药毒性的预测模型,确定了没有观察到的效果水平 (NOEL) 和度 (NOEC). 这些模型以0.665的确定系数得到验证,在风险评估中提供了实际应用.

科学领域:

环境毒理学环境毒理学
计算化学计算化学
生态毒理学生态毒理学

背景情况:

评估有机农药的长期和生殖毒性对于环境安全至关重要.
预测毒性终点的现有模型,如没有观察到效果水平 (NOEL) 和没有观察到效果度 (NOEC),需要改进.
定量结构-活动关系 (QSARs) 为预测化学毒性提供了一个有希望的方法.

研究的目的:

使用来自EFSA OpenFoodTox数据库的数据,开发和评估有机农药的NOEL和NOEC的预测模型.
将新开发的模型与现有文献模型的性能进行比较.
为监管和风险评估目的评估开发模型的实际实用性.

主要方法:

利用CORAL-2023计划建立定量结构-财产/活动关系 (QSPRs/QSARs).
采用蒙特卡洛方法进行模型优化.
数据完全来源于EFSA OpenFoodTox数据库,重点是白 (Colinus virginianus) 毒性研究.

主要成果:

开发了与长期/生殖毒性相关的NOEL和NOEC的预测模型.
最好的模型在外部验证中达到0.665的确定系数.
开发的模型证明了在农药风险评估中的实际应用的潜在有用性.

结论:

该研究成功开发和验证了QSAR模型,用于预测白的农药毒性.
这些模型为估计NOEL和NOEC提供了宝贵的工具,有助于对有机农药的评估.
这些发现表明,像这里使用的计算方法,可以有效地支持生态毒理学评估.

关键词:

波布白是白中的一种.这就是 CORAL 软件.蒙特卡洛方法蒙特卡洛方法没有NOEC,没有NOEC.诺埃尔·诺埃尔 (NOEL) 是一个著名的作家.在QSAR中使用QSAR.

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