| 氯代苯对水生生物毒性的定量构效关系研究 |
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| 引用本文： | 胥江河.氯代苯对水生生物毒性的定量构效关系研究[J].重庆工商大学学报(自然科学版),2000(3). |
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| 作者姓名： | 胥江河 |
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| 作者单位： | 渝州大学教务处!重庆400033 |
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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。
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| 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) |
QSAR Investigation of Chlorinated Benzene Toxicity to Aquatic Organisms |
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| XU Jiang_he.QSAR Investigation of Chlorinated Benzene Toxicity to Aquatic Organisms[J].Journal of Chongqing Technology and Business University:Natural Science Edition,2000(3). |
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| Authors: | 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 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. |
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| Keywords: | topological index chlorinated benzene aquatic organisms LC 50 EC 50 quantitative structure- toxicity relationship (QSTR) |
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