CTIS, Rillieux La Pape, France.
SAR QSAR Environ Res. 2010 Oct;21(7-8):771-83. doi: 10.1080/1062936X.2010.528961.
The OECD QSAR Application Toolbox versions 1.1.01 and 1.1.02 and Toxtree version 1.60, which were developed for facilitating the practical use of (Q)SAR approaches by regulators, include a mechanistic SAR model for predicting the mutagenicity of α-β unsaturated aliphatic aldehydes. The aim of this study was to estimate the interest and limitations of this model. First, the model was re-computed to check its transparency and to verify its statistical validity. Then, the model implemented in the two software tools was tested on 34 chemicals not previously used for its design and for which experimental mutagenic activity data were available in the literature. A critical analysis of the results was performed and the practical interest of the model was discussed.
经合组织 QSAR 应用工具箱版本 1.1.01 和 1.1.02 以及 Toxtree 版本 1.60 是为了促进监管机构实际应用（QSAR）方法而开发的，其中包括一个用于预测 α-β 不饱和脂肪族醛类物质致突变性的机制 SAR 模型。本研究旨在评估该模型的意义和局限性。首先，重新计算了该模型以检查其透明度并验证其统计有效性。然后，在这两个软件工具中实现的模型用于 34 种以前未用于设计且文献中可获得实验致突变活性数据的化学品进行了测试。对结果进行了批判性分析，并讨论了该模型的实际意义。
