苯酚类化合物小鼠腹腔注射LD_(50)定量构效关系的研究

Study on the Quantitative Structure-Toxicity Relationships of Phenol Compounds in Mouse via Peritoneum LD_(50)

对苯酚类化合物小鼠腹腔注射LD50的定量构效关系进行了研究。利用计算机应用程序,在AM1和PM3模式下计算了51个苯酚类化合物的17种量化参数,用40个化合物研究他们对小鼠腹腔注射急性毒性(LD50)的影响,经统计分析,又引入了5个参数的交叉项,利用线性回归方法并获得9个苯酚类化合物小鼠经口急性毒性预测模型。经模型验证及leave-one-out交互验证,筛选得到一个预测模型。用另11个化合物作为测试集,证明该模型具有很好的预测能力,可用于苯酚类化合物的毒性机理研究和毒性预测。

The quantita,tive structure-toxicity relationship （QSTR） of phenol compounds in mouse via peritoneum LD50 was studied. 17 quantum chemistry parameters of 51 phenol compounds were calculated under AM1 and PM3 rood using computer program. The effect of quantum chemistry parameters on the acute toxicity of phenol compounds was studied using 40 compounds, 5 cross factors were taken into account and 9 predicting models were obtained using linear regression model method. After model test and leave-one-out test one model was obtained. We used 11 compounds to test the toxicity. Test shows that the model has a good forecasting ability and it could be used in toxicity study and toxicity prediction of phenol compounds.