The IC 50 values of 20 nitroaromatics were determined by the activity of ATPase of carp ( Cyprinus carpio ) kidney in vitro, and used to develop the quantitative structure activity relationship (QSAR) wi...The IC 50 values of 20 nitroaromatics were determined by the activity of ATPase of carp ( Cyprinus carpio ) kidney in vitro, and used to develop the quantitative structure activity relationship (QSAR) with 6 descriptors of 1 X v, Σσ -, I , 1 Ka , E LUMO , log P . A best equation was obtained by multiple regression analysis -log IC 50 =1 306 Σσ -+0 657 I +0 584E LUMO +2 852( r =0 925). Σσ - is the sum of substituent constants. I is the indicator variable. E LUMO is the energy of the lowest unoccupied orbital. Results showed that the Σσ -, I and E LUMO were closely correlated with toxicity of nitroaromatics. Some toxicity mechanisms by nitroaromatics are also discussed in this paper.展开更多
文摘The IC 50 values of 20 nitroaromatics were determined by the activity of ATPase of carp ( Cyprinus carpio ) kidney in vitro, and used to develop the quantitative structure activity relationship (QSAR) with 6 descriptors of 1 X v, Σσ -, I , 1 Ka , E LUMO , log P . A best equation was obtained by multiple regression analysis -log IC 50 =1 306 Σσ -+0 657 I +0 584E LUMO +2 852( r =0 925). Σσ - is the sum of substituent constants. I is the indicator variable. E LUMO is the energy of the lowest unoccupied orbital. Results showed that the Σσ -, I and E LUMO were closely correlated with toxicity of nitroaromatics. Some toxicity mechanisms by nitroaromatics are also discussed in this paper.
