{"title":"评估化学品在鱼类中生物累积潜力的分子大小标准","authors":"Chiyoko Miyata, Yoshihide Matoba, Makiko Mukumoto, Yoshiaki Nakagawa, Hisashi Miyagawa","doi":"10.1584/jpestics.D21-030","DOIUrl":null,"url":null,"abstract":"<p><p>To evaluate the bioaccumulation potential of chemicals in fish, a molecular-size descriptor, D<sub>max aver</sub>, has been used as a weight of evidence under the EU REACH. The D<sub>max aver</sub> 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 D<sub>max aver</sub> or 15.6 Å of D<sub>max min</sub> was a threshold of molecular size in water to predict the low bioaccumulation (<i>i.e.</i>, 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.</p>","PeriodicalId":16712,"journal":{"name":"Journal of Pesticide Science","volume":null,"pages":null},"PeriodicalIF":1.5000,"publicationDate":"2022-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8931549/pdf/","citationCount":"0","resultStr":"{\"title\":\"Criterion of molecular size to evaluate the bioaccumulation potential of chemicals in fish.\",\"authors\":\"Chiyoko Miyata, Yoshihide Matoba, Makiko Mukumoto, Yoshiaki Nakagawa, Hisashi Miyagawa\",\"doi\":\"10.1584/jpestics.D21-030\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>To evaluate the bioaccumulation potential of chemicals in fish, a molecular-size descriptor, D<sub>max aver</sub>, has been used as a weight of evidence under the EU REACH. The D<sub>max aver</sub> 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 D<sub>max aver</sub> or 15.6 Å of D<sub>max min</sub> was a threshold of molecular size in water to predict the low bioaccumulation (<i>i.e.</i>, 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.</p>\",\"PeriodicalId\":16712,\"journal\":{\"name\":\"Journal of Pesticide Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.5000,\"publicationDate\":\"2022-02-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8931549/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Pesticide Science\",\"FirstCategoryId\":\"97\",\"ListUrlMain\":\"https://doi.org/10.1584/jpestics.D21-030\",\"RegionNum\":4,\"RegionCategory\":\"农林科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"ENTOMOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Pesticide Science","FirstCategoryId":"97","ListUrlMain":"https://doi.org/10.1584/jpestics.D21-030","RegionNum":4,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENTOMOLOGY","Score":null,"Total":0}
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.
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.