本文选取45个典型硝基苯类化合物的小鼠半致死浓度毒性数据,利用遗传算法和多元线性回归分析,构建了硝基苯类化合物结构与急性毒性LD50的定量构效关系.模型的相关系数R2和内部交叉验证系数Q2分别为0.819和0.732,均方根误差为0.243.结果表明,该模型具有较好的预测能力和稳健性.通过模型中筛选出的描述符可知,硝基苯类化合物的急性毒性与氢键的数量以及结构拓扑学参数有较强的相关性.%The acute toxicity data of 45 nitroaromatic compounds related to a 50% lethal dose concentration for mice(LD50) were used to develop quantitative structure-activity relationships(QSARs). A genetic algorithm and multiple regression analysis were applied to select the descriptors and to generate the correlation models. The correlation coefficient and covariance coefficient of the obtained equation were 0. 819 and 0. 732,respectively,and the root mean square error of this model was 0. 243. These indicated the model had a good prediction ability and robustness. The result also suggested that the toxicity of nitroaromatic compounds appeared to be governed by a number of factors,such as the number of hydrogen bonding and the structural topology parameters.
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