卤代酚类化合物定量构效关系的研究  

The QSAR study of substituted halogen-phenols

作　　者：金飙[1] 刘翠[1] 金俏[2] 许友春[1] 

机构地区：[1]沈阳化工大学环境与生物工程学院,辽宁沈阳110142 [2]北京石油化工学院化学工程学院,北京102600

出　　处：《计算机与应用化学》2010年第7期911-914,共4页Computers and Applied Chemistry

基　　金：博士科研启动基金(2008)

摘　　要：采用HF方法和密度泛函理论的B3LYP法计算23种卤代酚类化合物的结构参数,再用多元逐步回归法建立相应的QSAR模型以资对比。所建HF模型的相关系数R=0.787,标准误差Se=0.50795;B3LYP模型的相关系数R=0.908,标准误差Se=0.34828。结果证明B3LYP法的拟合效果比HF方法较精密,可望在QSAR研究中发挥重要作用。QSAR模型证明化合物的最高占据轨道能量E_(HOMO)和偶极矩μ是影响卤代酚类化合物抗菌活性的主要因素。E_(HOMO)和μ越大,抗菌活性logPC也越大。模型深化卤代酚类化合物毒性机理的认识,为卤代酚类化合物的生态风险评价提供了较好的数学模型。For 23 substituted halogen-phenols,quantum chemistry calculation of structural parameters were carried out at HF method and Density Functional Theory B3LTP method.The quantitative structure-activity relationship（QSAR） models were obtained by multiple stepwise regression in order to make contrast. For the HF method,the correlation coefficient R=0.787 and the standard error Se=0.507 95,while for the B3LYP method R=0.908 and Se=0.348 28.This indicates that the B3LYP method was better than HF model and B3LYP method could play an important role in QSAR study.The results suggest that the highest occupied molecular orbit EHOMO and the increase of dipole momentμare the main independent factors contributing to the antibacterial activity of the compounds.The antibacterial activities logPC increases with the increase of EHOMO andμ.QSAR models could deepen our understanding for the toxicological properties of substituted halogen-phenols.Good mathematical models are provided for ecological risk assessment of substituted halogen-phenols.

关 键 词：卤代酚类化合物 定量构效关系 量子化学参数 抗菌活性 

分 类 号：O641.12[理学—物理化学]