| 取代苯甲酸的生物降解性与拓扑相关性研究 |
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| 引用本文： | 李鸣建,冯长君.取代苯甲酸的生物降解性与拓扑相关性研究[J].化工科技,2006,14(1):24-26. |
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| 作者姓名： | 李鸣建 冯长君 |
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| 作者单位： | 徐州教育学院,化学系,江苏,徐州,221006;徐州师范大学,化学系,江苏,徐州,221116 |
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| 基金项目： | 江苏省高校自然科学基金 |
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| 摘 要： | 基于表征生物降解性的原子点价(gi)构建新的自相关拓扑指数(mG),其中的1G不仅对取代芳烃呈现良好的结构选择性,而且与10种取代苯甲酸一级生物降解速率常数(-lgK)显著相关:-lgK=0.591 6 0.005 01G,R2=0.966 4。引入0G:-lgK=0.773 8-0.008 30G 0.006 31G,R2=0.977 5。结果表明,该方法具有物理意义明确,计算简单等优点。
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| 关 键 词： | 原子点价 自相关拓扑指数 取代苯甲酸 生物降解性 速率常数 定量结构-生物降解相关性 |
| 文章编号： | 1008-0511(2006)01-0024-03 |
| 修稿时间： | 2005年7月28日 |
Correlativity study on the biodegradability and topological structure of substituted benzion acids |
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| LI Ming-jian,FENG Chang-jun.Correlativity study on the biodegradability and topological structure of substituted benzion acids[J].Science & Technology In Chemical Industry,2006,14(1):24-26. |
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| Authors: | LI Ming-jian FENG Chang-jun |
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| Abstract: | Based on the atomic point valence(g_i) of biodegradability,a novel autocorrelation topological index(()~mG) is derived in this paper.Among ()~mG,()~1G has shown good structure selectivity for substituted aromatic compounds,and an apparent correlation for the first order biodegradation dynamic constants of 10 substituted benzoic acids is established as:-lgK= 0.591?6 0.0050()~1G,R~2 = 0.966?4.A satisfactory equation is developed as following:-lgK= 0.773?8-0.008?3()~0G 0.006?3()~1G,R~2=0.977?5.It has been demonstrated that the method is clear in physical meaning and easy to compute. |
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| Keywords: | Atomic point valence Autocorrelation topological index Substituted benzoic acid Biodegradability Dynamic constant Quantitative structure-biodegradability relationship |
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