| 摘要: |
| 对Kier分子价连接性指数（mXv）作了进一步改进,提出了一种新原子点价δzi，基于δzi和分子图的邻接矩阵，建构新的分子连接性指数mZh（m=0,1）,并研究mZh（m=0,1）与氯代苯的8种理化性质、卤代苯的正辛醇/水分配系数和水中溶解度、取代芳烃对水生生物的急性毒性以及取代苯甲酸的生物降解性之间的相关性。结果表明，mZh（m=0,1）对于取代芳烃具有良好的相关性,应用mZh（m=0,1）和相对分子质量MW可以预测取代芳烃的理化性质和生物活性。 |
| 关键词: 分子连接性指数 取代芳烃 相关性 定量结构-性质关系 定量结构-活性关系 |
| DOI： |
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| 基金项目:西北农林科技大学科研专项基金项目(08080240) |
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| A novel molecular connectivity index (mZh) for QSPR/QSAR study of substituted aromatics |
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| Abstract: |
| In this paper,Kier’s molecular valence connectivity index (mXv) is further improved.A new atomic delta δzi is proposed.Based on the δzi and the adjacency matrix of molecular topological graph,a novel molecular connectivity index mZh（m=0,1） is constructed.Studies on the guantitative structure-property relationships (QSPR) or the guantitative structure-activity relationships (QSAR) are performed with mZh(m=0,1),and relations between mZh and 8 kinds of physical-chemical properties of chlorobenzenes,n-octanol/water partition coefficient and water solubility of halogeno-benzene compounds,the acute toxicities of substituted aromatic compounds to aguatic organisms and biodegradability of substituted benzoic acids are researched.The results show thatmZh（m=0,1）has good correlativity for substituted aromatics.Use of the mZh（m=0，1）and MW (relative molecular weight) can predict physical-chemical properties and activities (biodegradability) of substituted aromatics. |
| Key words: molecular connectivity index substituted aromatic correlativity QSPR QSAR |
