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Quantitative structure-activity relationships for toxicity of nitrobenzenes to escherichia coli and bacillus subtilis

JING Ti-song1, XU Jing-bo2   

  1. 1. College of Environment and Resource, Jilin University, Changchun 130026, China; 2. Department of Environmental Science, Northeast Normal University, Changchun 130024, China
  • Received:2003-05-19 Revised:1900-01-01 Online:2004-01-26 Published:2004-01-26
  • Contact: JING Ti-song

Abstract: The EC50(50% inhibitory growth concentration) values of nitrobenzenes were determined for population growth endpoint of escherichia coli and bacillus subtilis. Quantitative structure activity relationships (QSARs) were developed with negative logarithm of EC50(-lg EC 50) in mole liter, as the dependent variable and six molecular descriptors lg P, 1X , I, Ka, ∑σ and ELUMO as the independent variables. By means of multiple linear regression analysis, two equations were obtained, Escherichia coli: -lg EC50=1.575+0.522lg P+0.332I+0.341∑σ , n=27, r=0.907, r=0.822, s=0.194, f=35.4. Bacillus subtilis:  -lg EC50=0.744lg P+0.276I+0.230 a+0.179ELUMO-0.928, n=26, r=0.964, r=0.928, s=0.113, f=68.1. The equations were used to estimate EC50 for seven analogues and some toxicity mechanism was also discussed.

Key words: escherichia coli, bacillus subtilis, nitrobenzenes, EC5 0, QSARs

CLC Number: 

  • Q55