Development of an ecotoxicity QSAR model for the KAshinhou Tool for Ecotoxicity (KATE) system, March 2009 version

作者：Furuhama A^*; Toida T; Nishikawa N; Aoki Y; Yoshioka Y; Shiraishi H

来源：SAR and QSAR in Environmental Research, 2010, 21(5-6): 403-413.

DOI：10.1080/1062936X.2010.501815

• QSAR
• ecotoxicity prediction
• classification
• chemical substances
• domain
• KATE

The KAshinhou Tool for Ecotoxicity (KATE) system, including ecotoxicity quantitative structure-activity relationship (QSAR) models, was developed by the Japanese National Institute for Environmental Studies (NIES) using the database of aquatic toxicity results gathered by the Japanese Ministry of the Environment and the US EPA fathead minnow database. In this system chemicals can be entered according to their one-dimensional structures and classified by substructure. The QSAR equations for predicting the toxicity of a chemical compound assume a linear correlation between its log P value and its aquatic toxicity. KATE uses a structural domain called C-judgement, defined by the substructures of specified functional groups in the QSAR models. Internal validation by the leave-one-out method confirms that the QSAR equations, with r2 0.7, RMSE 0.5, and n 5, give acceptable q2 values. Such external validation indicates that a group of chemicals with an in-domain of KATE C-judgements exhibits a lower root mean square error (RMSE). These findings demonstrate that the KATE system has the potential to enable chemicals to be categorised as potential hazards.

• 出版日期2010