【摘要】 基于分子拓扑理论,计算了18种取代苯酚的Kier分子形状拓扑指数(mK).利用最小二乘法建立了不同pH值下11种取代苯酚对大型蚤急性毒性(pIC50)的QSAR模型,其相关系数(R2)依次为:0.963(pH=6.0),0.966(pH=7.8),0.846(pH=9.0).这些模型的计算值与其实验值基本吻合.通过留一法检验及对其余7种取代苯酚类化合物的pIC50值进行预测,结果表明该模型具有良好的稳健性和预测能力.更多还原

【Abstract】 Based on the molecular topological theory,Kier’s shape index(^mK) of 18 substituted phenols are calculated in this paper.By least squares method,quantitative structure-activity relationships（QSAR） between the acute toxicity(pIC₅₀) and ¹K,²K of 11 substituted phenols to Daphnia Magna Straus at different pH values are set up,The correlation coefficients of these models are 0.963（pH=6.0）,0.966（pH=7.8） and 0.846（pH=9.0）,respectively.The calculated values form these models agree with experimental values well.The cross-validation by using the more general leave-one-out method demonstrates the final models to be highly statistically reliable.The result of predicting for the acute toxicity(pIC₅₀) of others 7 substituted phenol compounds shows that these models have better predictability.更多还原