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| 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。 |
| 关键词: 拓扑指数,氯代苯,水生生物,半数致死剂量LC_(50),半数有效剂量EC_(50),定量构毒关系(QSTR) |
| DOI： |
| 分类号:O621 |
| 基金项目: |
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| QSAR Investigation of Chlorinated Benzene Toxicity to Aquatic Organisms |
|
胥江河' target='_blank'>XU Jiang_he
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| Abstract: |
| 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 q |
| Key words: topological index,chlorinated benzene,aquatic organisms,LC 50,EC 50,quantitative structure- toxicity relationship (QSTR) |
