QSAR Studies on the Toxicity of Nitrobenzenes to Population Growth of Tetrahymena Pyriformis
摘要
The IGC50(50% inhibitory growth concentration) values of 27 nitrobenzenes were determined for the population growth endpoint of Tetrahymena pyriformis. The toxicity order of the observed compounds was found to be as follows: dinitro compounds>mononitro compounds, dichloronitrobenzenes>monochloronitrobenzenes, meta-substituted nitrobenzenes>ortho-/para-substituted nitrobenzenes(NT, NPh, NAnis) except for the dinitrobenzenes and nitroanilines(DNB, NAn). Quantitative structure activity relationships(QSARs) were developed with the logarithm of the reciprocal of IGC50[lg(IGC50)-1] in mole liter as dependent variable and six molecular descriptors lgP, 1XⅤ, I, 1Ka, ∑σ- and ELUMO as independent variables. Via multiple regression analysis, one best equation was obtained:lg(IGC50)-1＝3.029+0.860∑σ-+0.341In＝27, r＝0.924, r2=0.854, s=0.265, f=70.44, Pr>f=0.000 1The equation was used to estimate IGC50 for five analogues.