摘要
提出了拓扑方法,即考虑分子图顶点的性质,直接用酯类化合物的分子碎片的特征值为主元来构建邻接矩阵。定义并计算了酯类化合物的修正的氢连接性指数mHA及其倒指数mHB,分析了30 个酯化合物对四膜虫的毒性与分子结构之间的关系,结果表明由酯化合物对四膜虫毒性与mH的回归方程得出的估算值与实验测定值之间能较好地吻合,平均误差为0.22。
It is proposed a new topological method of adjacent matrix of esters which was constructed by taking the characteristic value of the pieces of ester compounds as principal diagonal element. Amend hydrogen connectivity index mH A and its down index mH B of ester compounds are defined and calculated,and it was used to research the quantitative relationship between the toxicity of 30 esters to ciliate tetrahymena pyriformis and their chemical structures. The calculated results showed the experimental and estimated values from the QSAR equations,the regression models of mH and the toxicities of ester compounds to tetrahymena pyriformis,are agreeable to experimental ones,with an average error being 0.22.
出处
《环境污染与防治》
CAS
CSCD
北大核心
2005年第1期15-17,共3页
Environmental Pollution & Control
基金
江苏省高校自然科学研究资助项目(02KJB150008)
徐州市科技情报研究计划资助项目(No.200377)。
