摘要
应用受体学说推出的定量结构活性相关 (QSAR)模型研究了硝基苯类化合物的致毒机理 ,结果表明 ,硝基苯类化合物的主要致毒机理是化合物亲电中心与受体分子亲核活性中心发生反应 .并引入硝基数目和位置指示变量I,分析表明 ,苯环上硝基的数目和位置的差别引起化合物的最低未占轨道能ELUMO的变化 ,即化合物亲电结合能的变化 。
The QSAR model derived from receptor theory was applied to disclose the mechanism of toxicity effect of nitrobenzene derivatives on aquatic creatures.It was found that the toxicity is mainly determined by the electrophilic reactivity of nitrobenzene derivatives to the active center of receptor molecular.Furthemore,indicator that reflect the number and positions of nitro groups were used to study the toxicity of nitrobenzene derivatives.And it was concluded that the energy of the lowest unoccupied orbital( E LUMO ),i e.the potential of electrophilic reactivity to receptor molecular,varies with the number and positions of nitro groups in nitrobenzene derivatives,which affects the toxicity of nitrobenzene derivatives.
出处
《环境化学》
CAS
CSCD
北大核心
2004年第1期80-84,共5页
Environmental Chemistry
基金
国家自然科学基金 ( 2 0 1 770 0 8)
国家"863"项目( 2 0 0 1AA640 60 1 4)
欧盟国际合作项目(IC4 CT 2 0 0 1 1 0 0 3 9)资助
