【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.更多还原

【Abstract】 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.更多还原