有机物对孔雀鱼急性毒性的电性距离矢量模型研究

Electronegativity Distance Vector Model of Acute Toxicity of Some Organic Compounds to Guppies

[目的]建立一种预测有机物对孔雀鱼急性毒性(pLC50)的定量结构-活性相关性(QSAR)模型。[方法]基于化学拓扑理论,计算了19种有机物的分子电性距离矢量(Md)。运用多元统计回归方法,建立这些有机物对孔雀鱼pLC50与Md的QSAR模型。[结果]经最佳变量子集回归,建立了它们的最佳三元数学模型,传统的判定系数(R2)为0.958,逐一剔除法的交互验证系数(Q2)为0.920。[结论]该模型具有良好的稳健性及预测能力。

[Objective] The research aimed to build a kind of quantitative structure-activity relationship predicting model to predict the acute toxicity（pLC50） of organic compounds to Guppies.[Method] On the basis of the chemical topological theory,molecular electronegativity distance vector（Md） of 19 organic compounds were calculated.The QSAR model between the acute toxicity（pLC50） of above compounds to Guppies and Md was investigated with multiple regression analysis.[Result] By using Leaps-and-Bounds regression（LBR）,the best QSAR model was set up,and the traditional correlation coefficient（R2） and the cross-validation correlation coefficient（Q2） of leave-one-out（LOO） were 0.958 and 0.920,respectively.[Conclusion] The model is highly reliable and has good predictive ability.