评估化学品在鱼类中生物累积潜力的分子大小标准

IF 1.5 4区 农林科学 Q2 ENTOMOLOGY Journal of Pesticide Science Pub Date : 2022-02-20 DOI:10.1584/jpestics.D21-030
Chiyoko Miyata, Yoshihide Matoba, Makiko Mukumoto, Yoshiaki Nakagawa, Hisashi Miyagawa
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引用次数: 0

摘要

为了评估化学品在鱼类中的生物累积潜力,根据欧盟REACH,使用了一个分子大小描述符Dmax aver作为证据权重。然而,Dmax平均值是基于真空中可能稳定的构象体的三维结构使用OASIS软件估计的,该软件需要参数输入方面的专业知识。我们通过引入MD模拟,开发了一种计算水中三维构象的方法,该方法更适合于水生环境中生物累积潜力的评估。通过检查1665种化学品的计算分子大小与其报告的BCF值的关系,我们发现17.1 Dmax aver或15.6的Å Dmax-min的Å是预测化学品低生物累积性(即BCF<5000)的水中分子大小的阈值。将这一阈值设定为新标准将减少动物试验的次数,而不会影响安全评估的质量。
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Criterion of molecular size to evaluate the bioaccumulation potential of chemicals in fish.

To evaluate the bioaccumulation potential of chemicals in fish, a molecular-size descriptor, Dmax aver, has been used as a weight of evidence under the EU REACH. The Dmax aver value, however, is estimated on the basis of 3-D structures of possible stable conformers in a vacuum using OASIS software that requires expertise upon parameter input. We developed a method to calculate the 3-D conformers in water, which is more suitable for bioaccumulation potential evaluation in an aquatic environment, by introducing MD simulation. By examining the relationship of the calculated molecular size of 1665 chemicals with their reported BCF values, we found that 17.1 Å of Dmax aver or 15.6 Å of Dmax min was a threshold of molecular size in water to predict the low bioaccumulation (i.e., BCF<5000) of a chemical. Setting this threshold as a new standard would reduce the number of animal tests without compromising the quality of safety evaluation.

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来源期刊
Journal of Pesticide Science
Journal of Pesticide Science 农林科学-昆虫学
CiteScore
4.30
自引率
4.20%
发文量
28
审稿时长
18-36 weeks
期刊介绍: The Journal of Pesticide Science publishes the results of original research regarding the chemistry and biochemistry of pesticides including bio-based materials. It also covers their metabolism, toxicology, environmental fate and formulation.
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