摘要
对含杂原子边价进行了修正,得出修正点价iδV.据分子图的邻接矩阵,用修正点价iδV建构新的边价连接性指数mF,并用mF研究了脂肪醇化合物在水中的溶解度(SW),正辛醇/水分配系数(KOW)及对水生生物的急性毒性(LC50).用0阶指数0F和碳原子数N关联-lgSW、lgKOW,二元相关系数分别为0.990 7,0.995 3.用0阶指数0F关联10种醇对呆鲦鱼的毒性lgLC50,相关系数r为0.987 2;关联13种醇对Golden orfe鱼的毒性-lgLC50,相关系数r为0.980 8.结果表明相关性良好.新方法计算方便,物理意义明确,预测值与相应的实验值较吻合.
A novel edge valence connectivity index （^mF） based on the adjacency matric and δi^V, which is a modifying edge valence for an edge concluding non-carbon atom, is proposed in this paper. We study the water solubility, SW, and partition coefficients, Kow, and biological toxicity （activity）, LC50, with ^mF for some fatty alcohol compounds. Quantitative Structure Property Relationships （QSPR） studies are performed with OF andN. Their bivariate correlation coefficients for - lg Sw ,lg Kow are 0. 990 7 and 0. 995 3, respectively. QSAR studies are performed with OF. The correlation coefficients for a Fathead minnow and a Golden orfe are 0. 987 2 and 0.980 8. With this new method, the correlation is excellent, the calculation is convenient, and the results are accurate and of clear physical significance.
出处
《哈尔滨工业大学学报》
EI
CAS
CSCD
北大核心
2005年第11期1552-1554,共3页
Journal of Harbin Institute of Technology
基金
江苏省高校自然科学研究项目(02KJB150008)
