摘要
采用Chemoffice 8.0中的MOPAC-AM1算法对12个氯代苯分子和苯的9种量子化学参数进行计算,并将计算得到的结构参数作为描述符引入定量结构-活性相关(QSAR)研究,运用多元逐步回归法建立了氯代苯的5种理化生物活(毒)性与量化参数的多元回归方程,相关系数均大于0.98,其计算值与试验值较吻合;同时对部分无实验数据的氯代苯进行预测。
Nine quantum chemistry parameters of twelve ehlorobenzenes and benzene were calculated by using MCPAC-AMt method in Chemoffiee 8.0 software pack. Based on these parameters, the multiple linear regression equations between 5 physieo - chemical or biologic activity （toxieity） and the structural descriptors of ehlorobenzenes molecules were established by multivariate progressive regression analysis. The correlation coefficients of the method were above 0.98 and the calculating values were well agreement with the experimental ones. The method was simple and effective, and could be applied in the prediction of biological activity（toxicity） of chlorobenzenes
出处
《分析测试学报》
CAS
CSCD
北大核心
2008年第11期1248-1251,共4页
Journal of Instrumental Analysis
基金
国家自然科学基金资助项目(30760195)
关键词
氯代苯
量子化学参数
生物活(毒)性
多元线性回归
AM1算法
chlorobenzenes
quantum chemistry parameters
biological activity （toxicity）
multiplelinear regression
AM1 method
