脂肪醇的溶解度及生物活性的QSPR/QSAR研究  

QSPR/QSAR study on the water solubility and biological toxicity for fatty alcohol compounds

作　　者：杨伟华[1] 冯长君[1] 

机构地区：[1]徐州师范大学化学系,江苏徐州221116

出　　处：《哈尔滨工业大学学报》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)

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.

关 键 词：边价连接性指数 脂肪醇 溶解度 正辛醇/水分配系数 急性毒性 QSPR/QSAR 非特异性毒性 

分 类 号：P541[天文地球—构造地质学]