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.
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-validatlon 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.
出处
《武汉大学学报(理学版)》
CAS
CSCD
北大核心
2006年第6期685-689,共5页
Journal of Wuhan University:Natural Science Edition
基金
江苏省高校自然科学基金(05KJD150221)
徐州师范大学培育课题资助项目(05PLY04)
关键词
取代苯酚
大型蚤
急性毒性
分子形状拓扑指数
定量构效关系
substituted phenol
Dahnia Magna
acute toxicity
Kier's shape index
quantitative structure-activity relationships(QSAR)