5,5-二苯基海因类化合物生物毒性的QSTR研究

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=5.312-0.7510χv+1.0272χv,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0χv呈负相关关系,与2χv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.

QSTR Study on Biological Toxicity of 5,5-Diphenyl Hydantoin Heterocyclic Compounds

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=5.312-0.7510χv+1.0272χv, 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 2χv is strong, among which 0χv is negatively correlated with lethal concentration 50% while 2χv 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.