【摘要】 应用PM3量子化学方法和分子连接性指数拓扑理论 ,进行了氯代苯酚类化合物对水生物发光细菌的半致死量之间的定量结构 -活性相关 (QSAR)研究 .QSAR模型表明 ,化合物分子体积效应对毒物靶分子的作用呈一定的相关性 ,体现在其与 IXV 和分子的平均极化率α呈正相关性 ,而与分子的最低空轨道ELUMO 呈负相关性 .所得的最显著的相关模型为-logEC50 =- 1.82 5 32 + 0 .0 4 678α .更多还原

【Abstract】 Quantitative structure-activity relationships(QASR) of substituted Chloro-phenols’s toxicity for Microtox were investigated using PM3 Hamilton method and Molecular connectivity index topology theory.The obtained models show that the compound volume effects are related to its toxicity on Microtox through positive relationships -log EC 50 with I X V and average molecular polarizability,while energy of the lowest unoccupied molecular orbit E LUMO are negative related to its toxicity.The obtained prominent QSAR model is -log EC 50=-1.825 32+0.046 78a.更多还原