干旱区生态环境知识资源中心(Arid): Criterion of molecular size to evaluate the bioaccumulation potential of chemicals in fish

Arid

DOI	10.1584/jpestics.D21-030
	Criterion of molecular size to evaluate the bioaccumulation potential of chemicals in fish
	Miyata, Chiyoko; Matoba, Yoshihide; Mukumoto, Makiko; Nakagawa, Yoshiaki; Miyagawa, Hisashi
通讯作者	Miyata, C
来源期刊	JOURNAL OF PESTICIDE SCIENCE
ISSN	1348-589X
EISSN	1349-0923
出版年	2022
卷号	47 期号:1 页码:8-16
英文摘要	To evaluate the bioaccumulation potential of chemicals in fish, a molecular-size descriptor, D-max aver, has been used as a weight of evidence under the EU REACH. The D-max (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 angstrom of D-max aver or 15.6 angstrom of D-max 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.
英文关键词	molecular size quantum chemical calculation molecular dynamics simulation bioaccumulation bioconcentration
类型	Article
语种	英语
开放获取类型	gold, Green Published, Green Submitted
收录类别	SCI-E
WOS记录号	WOS:000821504000002
WOS关键词	PERFLUORINATED ALKYL ACIDS ; BIOCONCENTRATION ; DYNAMICS
WOS类目	Entomology
WOS研究方向	Entomology
资源类型	期刊论文
条目标识符	http://119.78.100.177/qdio/handle/2XILL650/393565
推荐引用方式 GB/T 7714	Miyata, Chiyoko,Matoba, Yoshihide,Mukumoto, Makiko,et al. Criterion of molecular size to evaluate the bioaccumulation potential of chemicals in fish[J],2022,47(1):8-16.
APA	Miyata, Chiyoko,Matoba, Yoshihide,Mukumoto, Makiko,Nakagawa, Yoshiaki,&Miyagawa, Hisashi.(2022).Criterion of molecular size to evaluate the bioaccumulation potential of chemicals in fish.JOURNAL OF PESTICIDE SCIENCE,47(1),8-16.
MLA	Miyata, Chiyoko,et al."Criterion of molecular size to evaluate the bioaccumulation potential of chemicals in fish".JOURNAL OF PESTICIDE SCIENCE 47.1(2022):8-16.