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- TANABE Kazutoshi
- Department of Management Information Science, Chiba Institute of Technology
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- OHMORI Norihito
- Department of Management Information Science, Chiba Institute of Technology
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- ONO Shuichiro
- Department of Management Information Science, Chiba Institute of Technology
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- MATSUMOTO Takatoshi
- Institute of Multidisciplinary Research for Advanced Materials, Tohoku University
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- UESAKA Hiroyuki
- Department of Regional Science, Toyama University of International Studies
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- SUZUKI Takahiro
- Faculty of Economics, Toyo University
書誌事項
- タイトル別名
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- Development of the Chemical Safety Database System <I>CAESAR</I>
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抄録
A chemical safety database system named CAESAR (Computer-Aided Evaluation of Chemical Safety with QSAR) has been developed to assess the toxicity for diverse organic compounds. The system contains experimental toxicity data critically reviewed on selected chemical substances, and toxicity data predicted with QSAR models for numerous, diverse chemicals in commerce. As a first step, the carcinogenicity database has been constructed, where experimental carcinogenicity data on about 400 compounds were collected from various sources such as IARC, NTP and others, and their reliabilities were ranked into nine categories. To construct a predictive model of the carcinogenicity for diverse chemicals, 70 kinds of molecular descriptors were calculated from their 3D structures for these compounds, and the relationship between experimental carcinogenicity data and 25 parameters summarized from those descriptors with the principal component analysis was analyzed with an artificial neural network. The performance of the proposed model was assessed by applying the leave-one-out cross validation test. It was found that this method can predict the relative carcinogenicity of diverse chemicals with reasonable accuracy.
収録刊行物
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- エコテクノロジー研究
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エコテクノロジー研究 11 (3), 111-116, 2005
特定非営利活動法人 エコテクノロジー研究会
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詳細情報 詳細情報について
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- CRID
- 1390001205317475072
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- NII論文ID
- 130004955977
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- NII書誌ID
- AA1236028X
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- ISSN
- 18840388
- 18819982
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- NDL書誌ID
- 027973111
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
- CiNii Articles
- KAKEN
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- 抄録ライセンスフラグ
- 使用不可