| 取代芳烃的自相关拓扑与其生物活性、性质的关系研究 |
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| 引用本文： | 冯长君,蔡可迎,李鸣建.取代芳烃的自相关拓扑与其生物活性、性质的关系研究[J].环境化学,2000,19(5):408-413. |
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| 作者姓名： | 冯长君 蔡可迎 李鸣建 |
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| 作者单位： | 徐州教育学院化学系,徐州,221006 |
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| 摘 要： | 本文提出表征原子生物活性的特征值（Ａｉ），由Ａｉ建构自相关拓扑指数。其中１阶指数＾１Ｆ与氯代苯的８种理化性质的相关性优于Ｋｉｅｒ的＾１ｘ＾ｖ，＾１Ｆ与１７种取代芳烃ｌｇＫＯＷ的相关系数为０．９９４９，计算值与实验值非常吻合，取代芳烃对水生生物急性毒性与＾１Ｆ的线性回归方程如下：发光菌：－ｌｇＥＣ５０＝２．６７７＋０．０１５＾１ｆ，ｎ＝３０，ｒ＝０．９４３，ｓ＝０．２０５，保鲦鱼：－ｌｇＬＣ５０＝２
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| 关 键 词： | 自相关拓扑指数 取代芳烃 理性性质 生物活性 |
THE AUTOCORRELATION TOPOLOGICAL RESEARCH ON BIOACTIVITY AND PHYSICOCHEMICAL PROPERTIES OF SUBSTITUTED AROMATIC COMPOUNDS |
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| Feng Changjun,Cai Keying,Li Mingjian.THE AUTOCORRELATION TOPOLOGICAL RESEARCH ON BIOACTIVITY AND PHYSICOCHEMICAL PROPERTIES OF SUBSTITUTED AROMATIC COMPOUNDS[J].Environmental Chemistry,2000,19(5):408-413. |
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| Authors: | Feng Changjun Cai Keying Li Mingjian |
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| Abstract: | A novel autocorrelation topological index (tF) based on the Ai, which is a characteristic value of bioactivity for atom i, is derived in this paper. 1 F among tF is developed on 8 physicoche-mical properties of chlorobenzene, and their correlativity of most properties are better than Kier' s 1xv. The relative coefficient between 1F and IgKow of 17 title compounds is equal to 0.9949, and the calculated IgKow are obtained in good agreement with experimental data by linear regression. The regression models of 1 F and acute toxicities of substituted aromatic compounds to aquatic organisms proposed as follows:(1) Photobacterium phosphoreum: - IgEC50 = 2.677 0.015 1 FN = 30, r = 0.943, 5=0.205(2) Pimephales promelas: - IgLC50 = 2.455 0.019 1 FN = 20, r = 0.943, S=0.281 |
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| Keywords: | autocorrelation topological index substituted aromatic compound physicoche-mical property bioactivity |
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