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

高等学校化学研究 ›› 2002, Vol. 18 ›› Issue (3): 258-261.

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

Berger S.¹, XU Jing-bo², JING Ti-song³, Pauli W.³

1. Institute of Biochemistry and Molecular Biology, Free University of Berlin Ehrenbergstr, 26—28, 14195 Berlin, Germany;
2. Department of Environmental Science, Northeast Normal University, Changchun 130024, P. R. China;
3. College of Environment and Resource, Jilin University, Changchun 130026, P. R. China

收稿日期:2001-06-11 出版日期:2002-08-24 发布日期:2011-08-04
基金资助:
Supported by the Educational Ministry Foundation of China(No.01063). Tetrahymena pyriformis B Ⅲ was kindly supplied by Dr. Tiedke, Munster.

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

Berger S.¹, XU Jing-bo², JING Ti-song³, Pauli W.³

1. Institute of Biochemistry and Molecular Biology, Free University of Berlin Ehrenbergstr, 26—28, 14195 Berlin, Germany;
2. Department of Environmental Science, Northeast Normal University, Changchun 130024, P. R. China;
3. College of Environment and Resource, Jilin University, Changchun 130026, P. R. China

Received:2001-06-11 Online:2002-08-24 Published:2011-08-04
Supported by:
Supported by the Educational Ministry Foundation of China(No.01063). Tetrahymena pyriformis B Ⅲ was kindly supplied by Dr. Tiedke, Munster.

摘要/Abstract

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, ¹X^Ⅴ, I, ¹K_a, ∑σ^- and E_LUMO 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.

关键词: Tetrahymena pyriformis, Nitrobenzene, QSAR

Abstract: 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, ¹X^Ⅴ, I, ¹K_a, ∑σ^- and E_LUMO 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.

Key words: Tetrahymena pyriformis, Nitrobenzene, QSAR

Berger S., XU Jing-bo, JING Ti-song, Pauli W.. QSAR Studies on the Toxicity of Nitrobenzenes to Population Growth of Tetrahymena Pyriformis[J]. 高等学校化学研究, 2002, 18(3): 258-261.

Berger S., XU Jing-bo, JING Ti-song, Pauli W.. QSAR Studies on the Toxicity of Nitrobenzenes to Population Growth of Tetrahymena Pyriformis[J]. Chemical Research in Chinese Universities, 2002, 18(3): 258-261.

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

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

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