用电性拓扑态预测苯砜基乙酸酯对发光菌的毒性效应  

Prediction of the toxicity effect of phenylsulfonyl carboxylates on Photobacterium phosphoreum appliying E-state

作　　者：刘新会[1] 骆文茹[1] 王连生[2] 

机构地区：[1]北京师范大学环境学院环境模拟与污染控制国家重点实验室,北京100875 [2]南京大学环境学院,江苏南京210093

出　　处：《中国环境科学》2004年第4期442-446,共5页China Environmental Science

基　　金：国家重点研究发展计划(2003CB415007)

摘　　要：应用电性拓扑态(Electrotopological State, E-state)指数模拟分析了a-取代苯砜基乙酸酯类化合物对发光菌的毒性(15min-EC50, mmol/L),构建了一个4变量QSAR模型.模型的相关系数(R2adj)和标准偏差(SD)分别为0.944和0.062,模型具有较高的预测能力和可靠性.模型分析表明,砜基和酯基是该类化合物的活性中心;化合物的疏水能力以及化合物与受体分子间的偶极/极化作用和氢键效应对化合物毒性起着重要影响.variables quantitative structure-activity relationship (QSAR) model was established applying electrotopological state (E-state) index simulation analysis of the toxicity (15min-EC50 in mmol/L) of a-branched phenylsulfonyl carboxylates on Photobacterium phosphoreum. The correlation coefficient (R2adj) and the standard deviation (SD) of the model were 0.944 and 0.062, respectively. The model possessed better predictability and reliability. Analysis of the model showed that phenylsulfonyl and carboxylate were the active centers of these compounds; and hydrophobicity, dipole polarization with acceptor molecule and hydrogen-bonding effect of these compounds had important influence on the toxicity of these compounds.

关 键 词：发光菌 定量结构-活性相关(QSAR) 电性拓扑态 

分 类 号：X503[环境科学与工程—环境工程] X172