Research Center for Environmental Risk, National Institute for Environmental Studies (NIES), Tsukuba, Japan.
SAR QSAR Environ Res. 2011 Jul-Sep;22(5-6):505-23. doi: 10.1080/1062936X.2011.569944. Epub 2011 Jun 21.
The validity of chemical reaction mechanistic domains defined by skin sensitisation in the Quantitative Structure-Activity Relationship (QSAR) ecotoxicity system, KAshinhou Tools for Ecotoxicity (KATE), March 2009 version, has been assessed and an external validation of the current KATE system carried out. In the case of the fish end-point, the group of chemicals with substructures reactive to skin sensitisation always exhibited higher root mean square errors (RMSEs) than chemicals without reactive substructures under identical C- or log P-judgements in KATE. However, in the case of the Daphnia end-point this was not so, and the group of chemicals with reactive substructures did not always have higher RMSEs: the Schiff base mechanism did not function as a high error detector. In addition to the RMSE findings, the presence of outliers suggested that the KATE classification rules needs to be reconsidered, particularly for the amine group. Examination of the dependency of the organism on the toxic action of chemicals in fish and Daphnia revealed that some of the reactive substructures could be applied to the improvement of the KATE system. It was concluded that the reaction mechanistic domains of toxic action for skin sensitisation could provide useful complementary information in predicting acute aquatic ecotoxicity, especially at the fish end-point.
由皮肤致敏作用定义的化学反应机理领域在定量结构-活性关系（QSAR）生态毒性系统中的有效性，KAshinhou 生态毒性工具（KATE），2009 年 3 月版，已经进行了评估，并对当前的 KATE 系统进行了外部验证。就鱼类终点而言，在 KATE 中，具有与皮肤致敏作用反应性亚结构的化学物质组总是比没有反应性亚结构的化学物质具有更高的均方根误差（RMSE），但在水蚤终点则并非如此，具有反应性亚结构的化学物质组并不总是具有更高的 RMSE：席夫碱机制不能作为高误差检测器。除了 RMSE 的发现，异常值的存在表明 KATE 分类规则需要重新考虑，特别是对于胺基。对鱼类和水蚤中生物体对化学物质毒性作用的依赖性的研究表明，一些反应性亚结构可用于改进 KATE 系统。结论认为，皮肤致敏作用的毒性作用反应机理领域可以为预测急性水生生态毒性提供有用的补充信息，特别是在鱼类终点。
