取代硝基苯类化合物生物毒性的拓扑化学研究

在拓扑化学理论基础上,采用新型拓扑指数Tp1,Tp2和分子结构信息指示变量I对35个取代硝基苯类化合物的局部化学微环境进行了结构表征,并对其生物毒性进行了定量构效关系(QSAR)研究.实验结果表明,采用偏最小二乘回归法得到的拓扑模型相关系数R和标准偏差S分别为0.981 8和0.151 6,对35个取代硝基苯类化合物生物毒性实验值与计算值的相对平均误差仅为1.09%.留一检验法(LOO)交互检验测试结果显示,该模型具有良好稳定性和较强的预测能力.

Topological Chemistry Study on Biological Toxicity of Nitrobenzene Derivatives

Based on topological chemical theory,a newly developed topological indices Tp1,Tp2 and the structural information indicating variable I were used to describe the local chemical microenvironment of 35 nitrobenzene derivatives.The quantitative structural-activity relationship(QSAR) model for estimating the biological toxicity of 35 nitrobenzene derivatives was developed based on the newly introduced topological indices Tp1,Tp2 and the structural information indicating variable I by partial least regression(PLS).The experiment result showed that the QSAR topological model correlation coefficient and standard error were 0.981 8 and 0.151 6,respectively.And the average relative error was only 1.09% between experimental values and calculated values for the biological toxicity of 35 nitrobenzene derivatives.To validate the estimation stability for internal samples and the predictive capability for external samples of resulting models,leave-one-out(LOO) was performed.And the results show that the models all have good stability and predictability.