摘要
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.
关键词
拓扑指数
氯代苯
水生生物
毒性
定量构效关系
topological index
chlorinated benzene
aquatic organisms
LC 50
EC 50
quantitative structure- toxicity relationship (QSTR)