【摘要】 研究了5,5-二苯基海因类杂环化合物的生物毒性（半数致死浓度）与结构的构效关系。采用定量结构-毒性关系QSTR方法和SPSS统计软件建立了样本数为22的数学模型。最佳模型为lg LC₅₀=5.312-0.751⁰χ^v+1.0272χ^v,复相关系数R²=0.778。从预测方程中可以看出,半数致死浓度与⁰χ^v呈负相关关系,与²χ^v呈正相关关系。采用留一法（Leave-one-out）进行内部验证,得到的交叉验证系数q²=0.602,证明该模型稳定性和预测性良好。残差频率分布直方图基本上符合正态分布,试验中的样本点基本上在标准P-P图的对角线附近,具有明显的线性关系。更多还原

【Abstract】 We investigate the biological toxicity（expressed in terms of lethal concentration 50%）and quantitative structure-toxicity relationship（QSTR）of 5,5-diphenyl-hydantoin heterocyclic compounds.The mathematical model with 22 samples was established by SPSS,based on which we can conclude the best model is:lg LC₅₀=5.312-0.751⁰χ^v+1.027²χ^v,and the square correlation coefficient R²=0.778.From the equation we can see that the lethal concentration 50%of the collinearity with 0χv and 2χvis strong,among which ⁰χ^v is negatively correlated with lethal concentration 50% while ²χ^v is positively correlated with lethal concentration 50%.The model also shows good stability and predictability,confirmed by the cross-validation coefficient q²（0.602）value.The residual frequency distribution histogram is basically consistent with the normal distribution,in which the sample point is basically in the standard P-P map near the diagonal,with a clear linear relationship.更多还原