| 取代芳烃对三种生物急性毒性的QSAR研究 |
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| 引用本文： | 秦正龙,冯长君.取代芳烃对三种生物急性毒性的QSAR研究[J].环境科学与技术,2004,27(5):5-6,21. |
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| 作者姓名： | 秦正龙 冯长君 |
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| 作者单位： | 徐州师范大学化学系,徐州,221116;徐州师范大学化学系,徐州,221116 |
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| 基金项目： | 江苏省高校自然科学基金项目资助 (0 2KJB1 50 0 0 8) |
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| 摘 要： | 根据成键原子的结构特征定义其生物活性点价为δiA,并在分子拓扑理论基础上由δiA 建构新的连接性指数nH =∑ (δiA·δAj·δAk… ) 0 .5,其中 ,0价指数0 H =∑ (δiA) 0 .5,1价指数1 H =∑ (δiA·δAj) 0 .5。以0 H、1 H及指示变量I为结构描述符 ,籍助多元线性回归技术 ,分别建立了取代芳烃 (含Cl、Br、CH3、OH、NH2 、NO2 等 )对发光菌、大型蚤、呆鲦鱼的QSAR模型 :以模型的估算结果均优于文献结果 ,而且计算简单 ,应用方便 ,为定量评估和预测同类型其它化合物的生物毒性提供了参考依据。
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| 关 键 词： | 取代芳烃 发光菌 大型蚤 呆鲦鱼 定量结构-活性相关 |
| 文章编号： | 1003-6504(2004)05-0005-03 |
QSAR Studies on Acute Toxicities of Substituted Aromatics to Organisms |
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| QIN Zheng-long,FENG Chang-jun.QSAR Studies on Acute Toxicities of Substituted Aromatics to Organisms[J].Environmental Science and Technology,2004,27(5):5-6,21. |
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| Authors: | QIN Zheng-long FENG Chang-jun |
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| Abstract: | In this paper bioactivity valence(δ_(iA)) is derived based on the structural characteristic of bonding atom i, and a new connectivity index~(n)H is set up. Studies of quantitative structure-activity relationship are conducted regarding the acute toxicities of substituted aromatics to three organisms:photobacterium phosphoreum,daphnia magna straus,and pimephales promelas. The QSAR models are built by using linear regression equations between the connectivity index and the acute toxicities of substituted aromatics to the organisms. |
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| Keywords: | substituted aromatics photobacterium phosphoreum daphnia magna straus pimephales promelas quantitative structure-activity relationship |
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