Application of chemical reaction mechanistic domains to an ecotoxicity QSAR model, the KAshinhou Tool for Ecotoxicity (KATE)
Application of chemical reaction mechanistic domains to an ecotoxicity QSAR model, the KAshinhou Tool for Ecotoxicity (KATE)
复制标题
DOI：
10.1080/1062936x.2011.569944
复制
发表时间：
2011-05
影响因子：
3
通讯作者：
A. Furuhama;K. Hasunuma;Y. Aoki;Y. Yoshioka;H. Shiraishi
中科院分区：
文献类型：
--
作者：
A. Furuhama;K. Hasunuma;Y. Aoki;Y. Yoshioka;H. Shiraishi
在定量构效关系（QSAR）生态毒性系统，KAshinhou生态毒性工具（KATE）， 2009年3月版中，已经评估了由皮肤致敏定义的化学反应机制域的有效性，并对当前的KATE系统进行了外部验证。在鱼类终点的情况下，在KATE相同的C-或log p判断下，具有亚结构对皮肤致敏反应的化学物质组总是比没有反应性亚结构的化学物质表现出更高的均方根误差（rmse）。然而，在水蚤终点的情况下，情况并非如此，具有反应性亚结构的化学物质组并不总是具有更高的rmse：希夫碱机制不具有高误差检测器的功能。除了RMSE发现外，异常值的存在表明需要重新考虑KATE分类规则，特别是胺类。对该生物对化学物质对鱼类和水蚤的毒性作用的依赖性的研究表明，一些活性亚结构可用于改善KATE系统。结论是，皮肤致敏毒性作用的反应机制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。
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.