摘要
采用Chemoffice2008 10.0软件内置的MOPAC10.0模块中的AM1方法对25个氯代苯酚分子和苯酚进行了优化计算,C—O键上碳原子电荷QC的计算采用程序默认的Mulliken算法,QC容易获取且表征了氯代苯酚分子同分异构体之间的结构差异。将计算所得的QC和原子总数N(不包含分子中的氢原子数)作为氯代苯酚分子结构描述符,运用逐步回归技术建立了氯代苯酚4种生物活(毒)性与结构描述符的多元回归方程,相关系数均大于0.95。同时对部分无实验数据的氯代苯进行预测。
The geometrical optimizationon 25 chlorothenols and Phenol are performed with AM1 method included in MOPAC 10.0 of Chemoffice2008 10.0 sfotwave pack.The calculated mulliken atomic charge(QC)of carbon atoms on C—O bond and the number of atoms of 25 chlorothenols and Phenol(except for Hydrogen atoms)are used as the structural descriptors for chlorothenols and Phenol molecules.Regress step by step linear quantitative aquation between the biological activity(toxicity)and the structural descriptors of chlorothenols molecules are established with multiple linear regression method.All the values of the related coefficients are above 0.95,and part of chlorothenols without experimental value are predicted with the model.
出处
《长江大学学报（自科版）（上旬）》
CAS
2010年第3期455-457,共3页
JOURNAL OF YANGTZE UNIVERSITY (NATURAL SCIENCE EDITION) SCI ＆ ENG
关键词
氯代苯酚
原子电荷
量子化参数
生物活(毒)性
逐步回归
AM1算法
chlorothenols
atomic charge
quantum-chemical descriptors
biological activity(Toxicity)
stepwise regression
AM1 method
