苯酚和苯胺类化合物对大型蚤毒性的QSAR  

A QSAR study on the toxicity of phenols and anilines to daphnia magna

作　　者：刘漫[1] 顾云兰[1] 周绒绒 杨玉琴[1] 

机构地区：[1]盐城师范学院化学化工学院,江苏盐城224051

出　　处：《化学工程师》2014年第11期17-19,26,共4页Chemical Engineer

基　　金：江苏省高等学校大学生实践创新训练计划;盐城师范学院自然科学研究项目(12YCKL004);江苏省滩涂生物资源与环境保护重点建设实验室开放基金资助课题(JLCBE12009)

摘　　要：基于DFT-B3LYP方法在6-311G**基组水平上计算获得了36种苯酚和苯胺类化合物的量化和理化参数,采用最佳变量子集回归方法,建立苯酚和苯胺类化合物对大型蚤毒性与上述描述符参数的定量构效关系。结果表明所建三变量模型具有良好的预报能力和稳健性,化合物次最低空轨道能愈小,毒性愈大;化合物疏水性愈强,毒性愈大;化合物偶极距愈小,毒性愈强。DFT-B3LYP method, with the basis set 6-311G＊＊, was employed to calculate quantum chemical and physi-chemical parameters of phenols and anilines. The toxicities of phenols and anilines to daphnia magna along with obtained descriptors were used to establish the quantitative structure-activity relationship（QSAR）.The statistical results indicated that the QSAR model had good stability and predictability. The study indicated that the toxicities increase with the decrease of the energy of the next lowest unoccupied orbit（ENLUMO） and the dipole（μ）, and increased with the increase of hydrophobic parameter（log P）.

关 键 词：苯酚类化合物 苯胺类化合物 大型蚤 定量构效关系 密度泛函方法 

分 类 号：O641[理学—物理化学]