Quantitative structure-activity relationships for the toxicity of nitrobenzenes to Tetrahymena thermophila.
In this study IGC50 (50% inhibitory growth concentration) values of 26 nitrobenzenes were determined for population growth endpoint of Tetrahymena thermophila. The toxicity order of the observed compounds has been found as follows: dinitro compounds > mono-nitro compounds; dichloronitrobenzenes > monochloronitrobenzenes; and 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 using log of the inverse of the IGC50 (logIGC50(-1)) in mole liter as the dependent variable and six molecular descriptors--logP, 1X(V), I, K alpha, sigma sigma- and E(LUMO) as the independent variables. Through multiplicate regression analysis, one best equation was obtained: log IGC50(-1) = 2.93 + 0.830sigma sigma- + 0.350I, n = 26, r = 0.923, r2 = 0.852, s = 0.265, f = 66.4 The equation was used to estimate IGC50 for seven analogues.
Xu
Jing-Bo
JB
Department of Environmental Science, Northeast Normal University, Changchun, China. jingjtsz@public.ec.jl.cn
Jing
Ti-Song
TS
Pauli
W
W
Berger
S
S
D000818:Animals; D007928:Lethal Dose 50; D009578:Nitrobenzenes / Q000633:toxicity*; D011157:Population Dynamics; D013329:Structure-Activity Relationship; D016808:Tetrahymena thermophila; D014874:Water Pollutants, Chemical / Q000633:toxicity*
D009578:Nitrobenzenes; D014874:Water Pollutants, Chemical