5,5-二苯基海因类化合物生物毒性的QSTR研究  

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

作　　者：顾昌鹏 金俏[1] 张志红[1] 何晓囡[1] GU Changpeng JIN Qiao ZHANG Zhihong HE Xiaonan(School of Chemical Engineering ＆ Beijing Institute of Petrochemical Technology, Beijing 102617, China)

机构地区：[1]北京石油化工学院化学工程学院,北京102617

出　　处：《北京石油化工学院学报》2017年第2期11-14,共4页Journal of Beijing Institute of Petrochemical Technology

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 LC_(50)=5.312-0.751~0χ~v+1.0272χ~v,复相关系数R^2=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q^2=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。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. 751^0x^v＋ 1. 027^2xv, and the square correlation coefficient R2 = 0. 778. From the equation we can see that the lethal concentration 50 % of the co[linearity with 0x^v and ^2xv is strong, among which 0 xv is negatively correlated with lethal concentration 50% while ^2xv 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.

关 键 词：海因类杂环化合物 QSTR 半数致死浓度(LC50) 

分 类 号：O6[理学—化学]