Development of quantitative structure-activity relationships in toxicity prediction of complex mixtures  

定量结构-活性关系在混合体系毒性预测中的发展(英文)

作　　者：于红霞[1] 林志芬[1] 冯建芳[1] 徐铁莲[1] 王连生[1] 

机构地区：[1]南京大学环境学院国家污染控制与资源化重点实验室,南京中国210093

出　　处：《Acta Pharmacologica Sinica》2001年第1期47-51,共5页中国药理学报（英文版）

基　　金：National Natural Science Foundation of China, № 29977008 ;Core Umiversity Program of Japan Soceity for Promotion of Science

摘　　要：AIM: To predict the toxicity of mixtures of halogenated benzenes (narcotics). METHODS: Acute toxicity test of single chemicals and mixtures was performed using Photobacterium phosphoreum. Partition coefficients of mixtures were calculated by a special equation. Quantitative structure-activity relationship (QSAR) studies were carried out based on results of toxicity tests, n-octanol/ water partition coefficient ( Kow), and partition coefficient of mixtures (Kmix). RESULTS: 1) There was a good relationship between toxicity and lgKow for single compounds. 2) QSAR analysis showed a perfect correlation between the calculated Kmix and the mixture toxicity for binary mixtures. 3) Using the QSAR model of binary mixtures, the toxicity of other related mixtures containing different composition and fraction was predicted very well. CONCLUSION: The toxicity of halogenated benzene mixtures (narcotics) was predicted by QSAR. This kind of study is helpful for assessing the toxicity of narcotic mixtures.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。

关 键 词：TOXICITY Photobacterium benzene derivatives structure-activity relationship 

分 类 号：R114[医药卫生—卫生毒理学]