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Quantitative structure-activity relationships for toxicity of nitrobenzenes to escherichia coli and bacillus subtilis
JING Ti-song, XU Jing-bo
J4. 2004, 42 (01):
130-134.
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, 1XⅤ
, I, 1Ka, ∑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, r2=0.822, s=0.194, f=35.4.
Bacillus subtilis:
-lg EC50=0.744lg P+0.276I+0.230
1Ka+0.179ELUMO-0.928,
n=26, r=0.964, r2=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.
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