Criterion of molecular size to evaluate the bioaccumulation potential of chemicals in fish

Autor:	Chiyoko, Miyata, Yoshihide, Matoba, Makiko, Mukumoto, Yoshiaki, Nakagawa, Hisashi, Miyagawa
Rok vydání:	2022
Předmět:	molecular dynamics simulation bioaccumulation bioconcentration Health Toxicology and Mutagenesis Insect Science Regular Article molecular size quantum chemical calculation
Zdroj:	J Pestic Sci
ISSN:	1349-0923 1348-589X
DOI:	10.1584/jpestics.d21-030
Popis:	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 Å of D(max aver) or 15.6 Å of D(max min) was a threshold of molecular size in water to predict the low bioaccumulation (i.e., BCF
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::006c13e1eb215fa7c152b853719d4b6b https://doi.org/10.1584/jpestics.d21-030 Zobrazit plný text záznamu Plný text ve formátu PDF