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化学品的风险评价与管理应该关注基于多种生物体效应的综合毒性。为了评价毒性数据稀缺化合物的综合毒性,以50种硝基芳烃为研究对象,收集了它们的多种生物毒性数据,建立了稳健的定量结构活性相关(quantitative structure-activity relationship,QSAR)模型,预测缺失毒性数据,解释了硝基芳烃的致毒机理——硝基芳烃与生物受体分子的亲电反应活性是决定其毒性的主要因素。然后应用主成分分析(principle componentan alysis,PCA)方法对基于QSAR模型计算获得的50种硝基芳烃的各种生物毒性数据进行分析,计算综合毒性因子(integrated toxicity index,ITI),对综合毒性因子进行QSAR分析,得到可直接由硝基芳烃结构参数预测综合毒性因子的单参数QSAR模型。结果表明,QSAR与PCA方法的结合可以成功地评价和预测硝基芳烃的综合毒性。
The risk assessment and management of chemicals should focus on the combined toxicity based on the effects of multiple organisms. In order to evaluate the comprehensive toxicity of scarce compounds with toxicological data, 50 kinds of nitroaromatics were collected and their biotoxicity data were collected. A robust quantitative structure-activity relationship (QSAR) model was established to predict The lack of toxicity data explains the mechanism of the toxicity of nitroaromatics - the electrophilic reactivity of nitroaromatics with the bioreceptor molecules is a major determinant of their toxicity. Based on the principle componentan alysis (PCA) method, the data of various biotoxicity of 50 kinds of nitroaromatics obtained from the QSAR model were analyzed to calculate the integrated toxicity index (ITI) QSAR analysis was performed to obtain a single-parameter QSAR model that could directly predict the comprehensive toxicity factor from the nitroaromatic structural parameters. The results show that the combination of QSAR and PCA methods can successfully evaluate and predict the overall toxicity of nitroaromatics.