取代硝基芳烃生物毒性与结构的相关性

采用半经验量子化学AMl方法和分子图形学技术，获得24种取代硝基芳烃的电子结构和立体结构参数，并将这些参数与取代硝基芳烃对斜生栅列藻的生物毒性相关联．结果表明，取代硝基芳烃的斜生栅列藻生物毒性与最低空轨道能(ELUMO)、最小立体差异(MSD)两种参数相关性较好，成功地建立了取代硝基芳烃的构效关系方程式．找出了影响取代硝基芳烃的斜生栅列藻生物毒性的主要结构因素．

Correlation study on biological toxicity and structure of substituted nitroaromatic compounds

24 substituted nitroaromatic compounds have been calculated by semiempirical molecular orbital AM1 methods to obtain the parameters of electronic structures,the molecular graphics techniques were adopted to study difference among the various molecules to obtain the MSD parameters of ones.A significant multivariate correlation was found between the biological toxicity and lowest unoccupied orbital energies(E_(LUMO)),MSD of 24 substituted nitroaromatic compounds.The E_(LUMO) play an most important role in determining the biological toxicity of substituted nitroaromatic compounds on Scenedesmus obliqaus,and MSD also play an important role in determining the biological toxicity of ones.