含苯环化合物结构与毒性关系研究

Study on the Relationship Between Structure and Toxicity of Benzene Ring-containing Compounds

将化合物中非氢原子进行分类,进而建立非氢原子之间的关系作为化合物结构描述符。对部分含苯环化合物的结构进行了参数化表征,采用多元线性回归(MLR)以及逐步回归(SMR)方法成功构建了该类化合物毒性预测的QSAR模型。模型的相关系数(R)分别为0.914,标准误差(SD)为0.304。模型拟合效果好,预测能力强,对于有机化合物的结构-性质关系研究具有一定的参考价值。

The non- hydrogen atoms in the compounds were classified,and the relationships between non-hydrogen atoms were established as the structure descriptors of the compound.The structures of some benzene ring- containing compounds were characterized.The prediction QSAR model of toxicity of these compounds was successfully constructed by multiple linear regression (MLR) and stepwise regression (SMR).The correlation coefficient (R) of the model was 0.914,and the standard error (SD) was 0.304.The model showed good fitting effect,strong prediction ability,and certain reference value for the study of structure-property relationship of organic compounds.