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开发一种用于酸盐化学品生态毒理风险评估的全新阅读概念:一个案例研究

Seokwon Lee¹, Seung-Yeop Ok^2,3, Hyo-Bang Moon³

¹Geum River Environment Research Center, National Institute of Environmental Research, Okcheon-gun 29027, Chungbuk, Republic of Korea.

|January 26, 2024

概括

本研究提出了一种新的酸盐化学品的交叉阅读方法,考虑物种敏感性和乙胆酶抑制. 该方法在对水生生物的毒性预测中显示出良好的可靠性和准确性.

科学领域:

环境毒理学环境毒理学
计算化学的计算化学
化学品风险评估化学品风险评估

背景情况:

在实验数据有限的情况下,阅读交叉评估对于预测化学毒性至关重要.
种类的敏感性和特定的作用模式 (MOA) 显著影响水生物毒性预测.
具有相似结构的酸盐化学物质可以表现出不同的毒性概况.

研究的目的:

开发和评估一种新的阅读交叉方法,用于评估结构相似的酸盐化学品对水生生物的毒性.
将物种敏感性差异和乙胆酶 (AChE) 抑制作为特定的MOA纳入交叉阅读评估.
使用相关性,偏差,精度和准确度指标量化新方法的性能.

主要方法:

将25种有机化学物质 (log Kow ≤ 5) 分类为基于ACHE抑制MOA的三个功能组.
从美国EPA ECOTOX知识库收集了鱼类,甲类和昆虫的水生毒性数据 (LC50).
应用了多个毒性终点的几何平均值计算,并计算了性能指标.

主要成果:

这种新的横读概念表现出良好的可靠性,适用性和准确性,偏差最小.
案例研究I显示出强烈的正相关性 (r = 0.93) 和低偏差 (0.32 ± 0.01).
案例研究II显示中等相关性 (r = 0.75) 和较高偏差 (0.65 ± 0.06),这表明数据有限的挑战.

结论:

拟议的横读方法,整合结构相似性和ACHE抑制,是毒性预测的一个有前途的工具.
该方法的性能受数据的可用性和物种特定反应的影响.
建议进行进一步的研究,以扩大范围,包括各种化学品,MOA和物种,以提高强度.

关键词:

通过ACHE抑制,可以抑制AChE.对水生生物有急性毒性.乙醇/水分区系数 (Kow) 的情况.酸盐化学品的使用情况阅读交叉评估的评估.种类灵敏度因子物种灵敏度因子

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