| 取代苯胺和苯酚对鲤鱼毒性的3D—QSAR研究 |
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| 引用本文： | 钱力,陈华妮.取代苯胺和苯酚对鲤鱼毒性的3D—QSAR研究[J].安徽农业科学,2010,38(24):13352-13354. |
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| 作者姓名： | 钱力 陈华妮 |
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| 作者单位： | 1. 右江民族医学院化学教研室,广西百色,533000
2. 百色学院化学与生命科学系,广西百色,533000 |
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| 摘 要： | 采用比较分子力场法（CoMFA）对取代苯胺、苯酚类化合物进行三维定量构效关系（3D—QSAR）研究，得到了合理、可信并具有良好预测能力的模型：立体场与静电场的贡献分别为18．0％和82．0％，说明化合物的静电相互作用是影响其生物毒性的主要因素。
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| 关 键 词： | 取代苯胺 苯酚 毒性 3D—QSAR |
3D-QSAR Research on Toxicity of Substituted Aniline and Phenol to Carp |
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| Institution: | QIAN Li et al (Staff Room ofChemistry, Youjiang Medical University for Nationalities, Baise, Guangxi 533000) |
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| Abstract: | The 3-dimensiunal-quantitative structure-aetivity relationship（ 3D-QSAR ） of substituted aniline and phenols was researched by using comparative molecular field assay（CoMFA） , and then the reasonable and credible model with good prediction ability was established. The contributions of steric field and electrostatic field were 18.0% and 82.0% resp. , indicating that the electrostatic interaction of compounds was the main influencing factors of their biological toxicity. |
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| Keywords: | 3D-QSAR |
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