一个新的拓扑指数与卤代芳烃化合物溶解度及分配系数的相关性

THE RELATIONSHIP BETWEEN A NOVEL TOPOLOGICAL INDEX ANDWATER SOLUBILITY,PARTITION COEFFICIENTSOF THE HALOGENTED AROMATICS

在分子价连接性指数的基础上 ,定义了分子中原子的价点价δyi 这一特征值 ,δyi=mi·Zi·(Zi-hi)·(8-Ni) hi 2ni [4·(Li+pi)·(ni-1 ) ].由δyi 建构的分子价连接性指数为nχy(n=0 ,1 ,2 ,… ) ,nχy=∑ (δi·δj·δk… ) -0 .5,其中 0阶指数为0 χy=∑ (δi) -0 .5,1阶指数为1χy=∑ (δiδj) -0 .5.将这种新的分子价连接性指数nχy 用于一些卤代芳烃定量结构—性能相关性(QSPR)研究 ,发现nχy 分别与卤代芳烃的水溶解度 -lgSw,正辛醇水分配系数 -lgKow有良好的线性关系 ,相关系数都在 0 .95以上 .所建构的模型 (QSPR)相关系数高 ,稳定性好 。

Based on the molecular valence connectivity index,atomic characteristic valve(valence delta) δ y i is defined as: δ y i=m i·Z i·(Z i-h i)·(8-N i) hi?2ni ?[4·(L i+p i)·(n i-1)] .Molecular valence connectivity index nχ y(n=0,1,2,...n) of atomic characteristic is set up with the δ y i : nχ y=∑(δ i*δ j*δ k...) -0.5 , nχ y being defined as: 0χ y=∑(δ i) -0.5 , 1χ y=∑(δ iδ j) -0.5 .The molecular valence connectivity index nχ y is used for studying the quantitative structure-properties relationship(QSPR) of some halogented aromatic compounds.It is found that nχ y highly correlates with water solubility -lg S w and partition coefficients -lg K ow of the halogented aromatic.The results show that all the correlation coefficients are larger than 0.95.It has been demonstrated that the method possesses the advantage.