摘要
在邻接矩阵的基础上,建构一个新的拓扑指数nT,其中的0阶指数0T、1阶指数1T与醚的沸点Tb,摩尔折射Rm、辛醇/水分配系数(lg KOW)呈高度的相关性,复相关系数均在0.99以上;0T与醚对小鼠的生物毒性(pC)也具有良好的相关性,相关系数为0.940 1,均明显优于文献方法.nT是一种较为理想的拓扑指数,可用于醚活性/性质的预测.
Based on the adjacent matrix, a novel topological index nT is set up. The zero topological index 0T and first topological index 1T among nT have high correlativity for molar refractivity, boiling point and n-octanol/water partition coefficient of ethers. The results show that all the correlation coefficients are larger than 0.99. 0T has good correlativity for biological toxicity of ethers to mouse as well. The correlation coefficient is 0. 940 1. Their correlativities are better than those of the literature methods. nT is an ideal topological index which can used to predict the activity/property of ethers.
出处
《同济大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2004年第1期137-140,共4页
Journal of Tongji University:Natural Science
关键词
醚
拓扑指数
理化性质
生物毒性
相关性
ether
topological index
physicochemical property
biological toxicity
correlativity
