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. Based on the topological chemistry theory, the local topological chemical microenvironment of 35 substituted nitrobenzenes was characterized by using the new topological indices Tp1, Tp2 and molecular structure informative variable I to quantify their biological toxicity (QSAR) .Experimental results show that the correlation coefficient R and standard deviation S of the topological model obtained by partial least squares regression method are 0.981 8 and 0.151 6, respectively. The experimental data of the biological toxicity of 35 substituted nitrobenzenes The relative average error of the calculated values ​​is only 1.09%. The LOO test results show that the model has good stability and strong predictive ability.