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目的:预测麻醉型化合物卤代苯混合体系的毒性。方法:采用发光细菌对卤代苯的单一体系和混合体系进行毒性试验;利用特定的公式计算了混合物的分配系数;建立了混合体系的定量构效关系。结果:(1)建立了单一化合物的正辛醇/水分配系数与毒性的关系。(2)建立了二元混合体系的分配系数与毒性之间的定量结构模型。(3)用二元混合体系的QSAR模型预测了其它不同组份和不同毒性比例的混合体系毒性。结论:QSAR能很好地预测麻醉型化合物卤代苯混合体系的毒性,并且有助于该类化合物的混合体系毒性作用的评价。
OBJECTIVE: To predict the toxicity of anesthetic compounds in halobenzene blends. Methods: The light-emitting bacteria were used to test the toxicity of halogenated benzene single system and mixed system. The distribution coefficient of the mixture was calculated by the specific formula. The quantitative structure-activity relationship of the mixed system was established. Results: (1) The relationship between n-octanol / water partition coefficient and toxicity of single compound was established. (2) The quantitative structure model between the partition coefficient and toxicity of binary mixtures was established. (3) The QSAR model of the binary system was used to predict the toxicity of the mixed system with different components and different toxicity ratios. CONCLUSIONS: QSAR is a good predictor of the toxicity of halothene mixtures of narcotic compounds and contributes to the evaluation of the toxic effects of mixtures of these compounds.