【摘要】 在分子拓扑理论的基础上,根据分子中成键原子i价层电子结构特征和所处的化学环境,提出一个新的计算顶点原子价点价δYi方法:δY i=mi Z(i-hi)+ΣLi×L[()]j/n2i[L(i+1)/pi],以δYi为基础构建了价连接性指数mYt,通过逐步回归法对化合物的拓扑参数进行筛选,所得最佳参数与氯代苯和部分氯代酚的生物活(或毒)性进行定量构效关系研究(QSAR)。结果表明:2D(Two-dimensional)指数mYt和3D(Threedimensional)指数QC对这些化合物的生物活(或毒)性具有良好的结构选择性,且所建模型具有良好的预测能力、较好的可靠性和稳健性。更多还原

【Abstract】 Based on the molecular topological theory,the valence delta(δY i= [mi Z(i-hi)+Σ(Li×L)]j/ [n2 i(Li+1)/pi])based on the structural characteristic of boned atomi and its chemical surroundings of molecule is defined,a modified topological locating index(mYt)is introduced,and the optimal Topological parameters were screened by stepwise regression analysis method.Then the quantitative structure bio-activity(or bio-toxicity)relationships(QSAR)between the bio-activity(or bio-toxicity)of chlorobenzene and chlorothenol and the above optimal parameters is obtained.The results showed that 2D-mTt and 3D-QC have a good structure selectivity to bio-activity(or bio-toxicity)of chlorobenzene and chlorothenol,and the QSAR model has favorable prediction capability,high reliability and high stability.更多还原