卤代苯的分子连接性指数与其毒性的QSAR研究  

QSAR Study on Connectivity Index and Toxicity of Halogenated Benzenes

作　　者：李玉梅[1] 孙凯[2] 任智勇[3] 

机构地区：[1]内蒙古科技大学,内蒙古包头014010 [2]包头市排水产业有限责任公司,内蒙古包头014010 [3]包头市水资源管理处,内蒙古包头014010

出　　处：《安徽农业科学》2010年第17期9172-9174,共3页Journal of Anhui Agricultural Sciences

摘　　要：[目的]探明卤代苯类化合物对水生生物的致毒机理,为化学品环境风险的评价提供依据。[方法]采用细菌生长抑制试验,测定了17种卤代苯类化合物对长江水中混合细菌的慢性毒性。选用价分子连接性指数法对毒性数据进行定量结构活性关系（QSAR）研究。[结果]测得了17种卤代苯类化合物的MATC值,毒性范围为4.31（氯苯）~5.25（1,2,4三-氯苯）。卤代苯类化合物对长江水细菌的慢性毒性主要与苯环上取代基的种类、数目有关。取代基对毒性的贡献表现为：Br〉C l〉NH2〉OH。取代基数目越多,化合物毒性越强。[结论]方程-lgMATC=1.1906XVPC-0.3723XVP＋4.611能够很好的描述卤代苯类化合物对长江水细菌的慢性毒性。[Objective] The aim was to explain the toxicity mechanism of halogenated benzenes on aquatic organisms and provide the basis for environmental risk evaluation on chemicals.[Method] By using growth inhibition test on bacteria,the chronic toxicities of 17 kinds of halogenated benzenes on mixed bacteria in Yangtze River water were determined.The quantitative structure and activity relationship（QSAR） research was performed on toxicity data by using valence molecular connectivity index method.[Result] The MATC values of the 17 halogenated benzenes were determined and their toxicity range was 4.31（chlorobenzene）-5.25（1,2,4-trichlorobenzene）.The chronic toxicity of halogenated benzenes on bacteria in Yangtze River water was mainly related to the kind and number of substituent on benzene ring.The contributions of substituent to toxicity were shown to be： BrClNH2OH.The more the substitute was,the stronger the toxicity of compound was.[Conclusion] The chronic toxicity of halogenated benzenes on bacteria in Yangtze River water could be described well by using the equation-lgMATC=1.1906XVPC-0.3723XVP＋4.611.

关 键 词：卤代苯类化合物 江水细菌 价分子连接性指数 MATC QSAR 

分 类 号：X172[环境科学与工程—环境科学]