分子连接性指数(mJ)与有机物毒性的相关性
THE RELATIONSHIP BETWEEN MOLECULAR CONNECTIVITYINDEX (mJ) AND TOXICITY OF THE ORGANIC COMPOUNDS
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摘要: 定义原子特征值δi=(ni-1)·mi-hi,δi′=(ni-1)·mi+hi.由δi(δi′)建构新的分子连接性指数mJ=∑(δi·δj·δk…)0.5,其中, 0阶指数 0JA=∑(δi)0.5,0JB=∑(δi′)0.5 1阶指数 1JA=∑(δi,δj)0.5,1JB=∑(δi′·δj′)0.5 将这种新的连接性指数(mJ)用于有机化合物的定量结构-活性相关性研究,发现mJ与有机物的毒性有良好的线性关系,相关系数均在0.94以上。
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关键词:
- 原子结构参数 /
- 分子连接性指数 /
- 定量结构－活性相关性
Abstract: Atomic characteristic value δi (δi')is defined as :δi= (ni - 1)·mi- hi,δi' = (ni - 1)·mi + hi Molecular connectivity index (mJ)of atomic characteristic are set up with the δi (δi') :mJ =∑(δi·δj·δk…)0.5 and mJ being defined as : 0JA=∑(δi)0.5,0JB=∑(δi′)0.5, 1JA=∑(δi,δj)0.5,1JB=∑(δi′·δj′)0.5 The molecular connectivity index mJ were used for studying the quantitative structure- activity relationship of some organic compounds . It is found that mJ highly correlated with toxicity of the or-ganic compounds . The results show that all the correlation coefficients are larger than 0.94 . It has been demonstrated that the method possesses the advantage. -
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