氯代苯对水生生物毒性的定量构效关系研究

QSAR Investigation of Chlorinated Benzene Toxicity to Aquatic Organisms

在烷烃分子距离 -边数矢量 (MDE)的基础上 ,定义并计算了氯代苯的结构参数。借助多元线性回归技术建立新的MDE矢量与氯代苯类对水生生物毒性的定量结构 -毒性相关关系 (QSTR)模型 ,并运用所建模型对外部样本的毒性进行了预测 ,结果表明模型具有较强的预测能力。

Based on the molecular distance-edge (MDE) vector of alkanes, a new set of parameter was defined and calculated, which could be applied to describe the structure of chlorinated benzene. The multiple linear regression (MLR) methods were used to develop a quantitative structure-toxicity relationship (QSTR) model between MDE vectors and the chlorinated benzene toxicity to aquatic organisms. The result showed that the model has good predictability to outer sample of prediction set.