用形状指数研究苯酚类化合物对大型蚤的急性毒性

Acute Toxicity of Substituted Phenols to Daphnia Magna Straus at Different pH Values by Kier's Shape Index

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.