QSAR for the acute toxicity of nitroaromatics to the carp (Cyprinus Carpio)

Semistatic 96h LC50 values of 19 nitroaromatics were determined for the Carp (Cyprinus carpio), and the toxic symptoms were described. QSAR were developed using the LC50 values and six descriptors, 1XV, 1Kα, Σσ−, ELUMO; log P and I. Through muItiplicate regression analysis, one best equation was yielded: −logLC50=3.522+0.926Σσ−-+0. 1731,n= 19, R=0. 907,s=0. 271.The equation was used to estimate LC50 for 16 analogues. Inferred from the remarkable correlation between ELUMO and 1, the indicator variable (1) relates to electron effect or electron affinity of molecular essentially in the series of compounds. According to from the equations, for the compounds studied here,the dinitro compounds (their I, Σσ− and −ELUMO are all high) may be reactive, and the mononitro compounds may be less reactive or nonreactive.