苯甲酸类化合物小鼠经口LD_(50)定量构效关系的研究

Study on the quantitative structure-toxicity relationships of benzoic acid compounds in mouse via oral LD_(50)

采用化合物定量结构-毒性效应关系(QSTR)方法研究了39个苯甲酸类化合物的各种量化参数对小鼠经口急性毒性(LD50)的影响,并建立了毒性预测模型.为了得到更准确的毒性预测模型,各个参数的交叉项同时考虑在内,利用线性回归方法得到了苯甲酸类化合物小鼠经口急性毒性预测模型(相关系数为0.958 2).该模型具有很好的预测能力.

The effect of quantum chemistry parameters on the toxicity of benzoic acid compounds in mouse via oral LD50 was studied by Quantitative Structure-Toxicity Relationships （QSTR）, and the model which predicts the toxicity of benzoic acid compounds was built. In order to get the accurate model, the cross factors was considered and the model for predicting the toxicity of benzoic acid compounds in mouse via oral LD50 was built using linear regression model method.