多氯代二苯并呋喃的lgKOW与结构信息连接性指数的相关性研究

在Randic分子连接性拓扑指数mX基础上,根据分子中成键原子i的结构特征和所处的化学环境,提出了新的计算顶点原子价点价δTi方法,以δTi为基础构建了一个新的能表征含有杂原子分子结构信息的价连接性指数mTt.用2T与50个多氯代二苯并呋喃分子和二苯并呋喃的lgKOW关联,拟合的回归方程的相关系数为0.9918,且新模型物理意义明确,计算简便,对不同类型有机物的理化活性具有较好的估算和预测能力,计算值与实验值之间能很好地吻合.

Relationship study betweet lgKOW and molecular structure information connectivity indices of PCDFs

On the basis of the topological index of Randic molecular connection,according to the structural feature bonding atom i and located chemical environment that have defined molecular valence connectivity index of atom i recently δTi,with which based on valence connection matrix have been founded new structural information valence connection index mTt,Through correlating the second order index of 2T with 50 polychlorinated dibenzofurans(PCDFs) and dibenzofur of lgKOW.The related coefficient of the corresponding regression equation is 0.9918,and new model physical meaning is clear,simple and convenient to calculate.It has good estimation and forecast ability to physical and chemical property and biological activity for defferent organic compounds,and the predicted results are much in agreement with the existing document.