摘要
采用Chemoffice6.0软件中的算法计算了36种苯酚苯胺类化合物的量子化学结构参数,其中包括表征化合物分配能力的lgKow脂溶性参数、表征化合物极性MR、表征化合物结构性能的HOF、TE等电性参数以及反映化合物分子轨道能的ELUMO的轨道能参数,并对大型蚤的24hEC与各参数之间的关系进行探讨,进一步研究量子化学参数与其毒性的关系。
AMI-MOPAC formula was used in Chemoffice6.0 software to calculate the quantum chemical structure parameters of 36 species of phenol and aniline compounds,including the ability to characterize compounds of fat-soluble distribution parameters lgKow,polar compounds characterized MR,characterization of compounds structure and properties of HOF,TE and other electrical parameters,and to reflect the orbital energy of ELUMO molecule orbital energy parameters. The relationship between 24 h EC50 of Daphnia magna and the parameters was studied,and the relationship between quantum chemical parameters and the toxicity was studied.
出处
《安徽农业科学》
CAS
北大核心
2010年第23期12669-12670,共2页
Journal of Anhui Agricultural Sciences
关键词
生态毒理学
逐步回归分析
化合物
Ecotoxicology
Stepwise regression analysis
Compound
