QSAR Studies on the Toxicity of Nitrobenzenes to Population Growth of Tetrahymena Pyriformis  

作　　者：XU Jing-bo JING Ti-song Pauli W. Berger S. 

机构地区：[1]Department of Environmental Science,Northeast Normal University,Changchun 130024,P.R.China [2]College of Environment and Resource,Jilin University,Changchun 130026,P.R.China [3]Institute of Biochemistry and Molecular Biology,Free University of Berlin Ehrenbergstr,26-28,14195Berlin,Germany

出　　处：《Chemical Research in Chinese Universities》2002年第3期258-261,共4页高等学校化学研究(英文版)

基　　金：Supported by the Educational Ministry Foundation of China(No. 0 10 6 3) .Tetrahymena pyriformis B was kindlysupplied by Dr.Tiedke;Münster

摘　　要：The IGC 50 (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 IGC 50 [lg(IGC 50 ) -1 ] in mole liter as dependent variable and six molecular descriptors lg P , 1 X Ⅴ, I, 1K a, ∑σ - and E LUMO as independent variables. Via multiple regression analysis, one best equation was obtained: lg(IGC 50 ) -1 =3.029+0.860∑ σ -+0.341I n=27, r=0.924, r 2=0.854, s=0.265, f=70.44 , Pr> f =0.000 1 The equation was used to estimate IGC 50 for five analogues.The IGC 50 (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 IGC 50 [lg(IGC 50 ) -1 ] in mole liter as dependent variable and six molecular descriptors lg P , 1 X Ⅴ, I, 1K a, ∑σ - and E LUMO as independent variables. Via multiple regression analysis, one best equation was obtained: lg(IGC 50 ) -1 =3.029+0.860∑ σ -+0.341I n=27, r=0.924, r 2=0.854, s=0.265, f=70.44 , Pr> f =0.000 1 The equation was used to estimate IGC 50 for five analogues.

关 键 词：Tetrahymena pyriformis NITROBENZENE QSAR 

分 类 号：O625[理学—有机化学]