化審法新規化学物質試験データを用いた生分解性予測モデルの検証

櫻谷 祐企; 笠井 健二; 山田 隼; 野口 良行; 西原 力

doi:10.11545/ciqs.2004.0.J09.0

27th Symposium on Chemical Information and Computer Sciences, Tsukuba

DOI https://doi.org/10.11545/ciqs.2004.0.J09.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Oral Session

Validation of biodegradability predicting models by using the test data of new chemical substances from chemical substances control law

*Yuki Sakuratani, Kenji Kasai, Jun Yamada, Yoshiyuki Noguchi, Tsutomu Nishihara

Author information

Keywords: Biodegradability predicting models, chemical substances control law, new chemical substances, validation

CONFERENCE PROCEEDINGS FREE ACCESS

Pages J09

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Abstract

The external validations of four biodegradability predictive models (BIOWIN5, BIOWIN6, CERI model and CATABOL) were conducted using test data of 1121 new chemicals under the Japanese chemical substances control law (CSCL). The rates of the number of chemicals that are correctly classified into ready and not-ready biodegradable are 76 % (BIOWIN5), 77 % (BIOWIN5), 81 % (CERI model) and 81 % (CATABOL), respectivery. Following common tendencies in prediction were found in all models: 1) The predictivities of ready biodegradability (56-75 %) are lower than the predictivities for not-ready biodegradability (82-85 %). 2) The predictivities for aliphatic chain compound are reratively low (66-72%). 3) The predictivities for compound with moiety that react to water such as ester are reratively low (66-72%).

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