取代芳香族化合物生物活性的拓扑学

定义并计算了取代芳香族化合物的价连接性指数^mH,研究了取代芳香族化合物结构与其对发光菌、大型蚤、呆鲦鱼生物活性参数的关系,由化合物对水生生物的急性毒性与^mH的线性回归方程得出的预测值与实验测定值之间能较好地吻合。     

Quantitative Correlation of Chromatographic Retention and Acute Toxicity for Alkyl（1- phenylsulfonyl） Cycloalkane Carboxylates and Their Structural Parameters by DFT

1 INTRODUCTION Quantitative structure-activity relationship (QSAR)is one of the necessary methods that could be emp- loyed to evaluate the hazards of organic chemicals. QSAR equation could be applied to predict the biological activity of unknown compounds, espe- cially for initial screening and evaluation of toxic compounds[1]. Moreover, the quantitative relation- ship between molecular structure and chromatogra- phic retention (capacity factor lgKW) could also bedeveloped to explain …     

Evaluation and Prediction of Joint Toxicity of Aniline and Its Derivatives to Photobacterium Phosphoreum

The single toxicity of aniline and its derivatives and the joint toxicity of the binary mixtures of aniline and each of its derivatives with the toxic unit ratios of 1:1, 1:4, 4:1 to photobacterium phosphoreum were determined, respectively. The toxic unit and the additive index were used to evaluate the joint toxicity. The result shows that the joint toxicity of each of the binary mixtures of aniline and each of its derivatives is mainly simple addition of the toxicities of the two compounds. On this basis, the QSAR equation that was built from the single toxicity of aniline was used to predict the toxicity of the derivatives of aniline in the mixtures. Good agreement between the predicted and experimental values was found with R^2=0. 921.     

苯砜基环烷酸酯类对发光菌急性毒性的构效关系

基于化学拓扑理论，计算了28种苯砜基环烷酸酯类化合物分子的Kier连接性指数（^m X ^v p）、Hall电性拓扑态指数（En）．通过最佳变量子集回归，建立了标题化合物对发光菌急性毒性（pEC50，pLC50）与^m X ^v p、E定量构效模型（QSAR）．其最佳二元数学模型的判定系数（R^2）分别为0．961，0．955．其计算值与实验值基本吻合，并经Jackknife的逐一剔除法检验，具有良好的稳健性与预测能力．     

取代芳烃的急性毒性与连接性指数(nL)的相关性

提出表征原子生物活性的特征值（Ei)，由Ei建构新的连接性指数（^nL),并用^0L、^1L与取代芳烃对日本长腿蛙蝌蚪、发光菌、呆鲦鱼的毒性数据进行关联，其二元相关系数分别为0．9660、0．9172、0．9691，明显优于文献方法。     

氯苯胺类化合物对发光细菌毒性的定量构效关系

应用密度泛函理论的BLYP方法,对14种氯苯胺类化合物进行几何构型优化,得到稳定构型下的量子化学参数,研究了该类化合物对发光细菌毒性作用的定量结构-活性关系(QSAR),应用逐步回归方法建立了相关方程.结果表明:该类化合物对发光细菌的毒性作用随分子最低空轨道(LUMO)能级的降低而增大,随分子中氯取代数目的增加而增大.     

取代芳烃对发光菌、大型蚤、呆鲦鱼急性毒性的QSAR研究

发光菌;定量构效关系;取代芳烃对发光菌、大型蚤、呆鲦鱼急性毒性的QSAR研究     

取代芳烃对月芽藻、大鼠等毒性的构效关系研究

提出了新的原子生物活性值(αi)并由其建构自相关拓扑指数(^mL)．^oL和L分别与取代芳烃对月芽藻、发光菌慢性毒性关联，其相关系数分别为0．9315和0．9439；对酵母菌、发光菌、大鼠的急性毒性的相关系数依次为0．9482，0．9064和0．9762．