硝基芳烃为衍生物的定量结构-活性关系  

Quantitative Structure-activity Relationship for Nitroaromatic Compounds

作　　者：张惠兰[1] 居学海[2] 

机构地区：[1]水利部长江下游水文资源勘测局,南京210011 [2]南京理工大学化学系,南京210094

出　　处：《环境科学与技术》2004年第4期31-32,共2页Environmental Science & Technology

摘　　要：对硝基芳烃类衍生物进行半经验分析轨道MNDO计算 ,求得全优化几何构型和电子结构。发现硝基氧原子的电荷平均值Q以及分子的LUMO能级值ELUMO与实验毒性呈线性相关 ,其多项式相关方程为 :-lgEC50 =9.1 0 7+1 9.54Q - 0 .996ELUMO,r=0 .949,F=1 0 .2 7(>F0 .0 0 1 )。无论从相关系数 ,还是从显著性检验看 ,-lgEC50 与Q和ELUMO之间存在非常显著的相关关系。Semiempirical calculations at the MNDO level were performed on nitroaromatic compounds to obtain fully optimized geometries and electronic structures. The toxicities of nitroaromatic compounds are found to be in linear relationship with both average atomic charges on oxygen atom of nitro group and energies of LUMO. It was deduced that the diffusion of nitroaromatic compounds across membrane of cell and the formation of radical anion metabolite are the control process of the toxic mechanism.

关 键 词：硝基芳烃类衍生物 毒性 QSAR MNDO 

分 类 号：X830.2[环境科学与工程—环境工程]