QSAR FOR THE ACUTE TOXICITY OF NITROAROMATICS TO THE CARP (CYPRINUS-CARPIO)

Semistatic 96h LC(50) values of 19 nitroaromatics were determined for the Carp (Cyprinus carpio), and the toxic symptoms were described. QSA R were developed using the LC(50) values and six descriptors, (1)X(V), K-l alpha,Sigma sigma(-),E(LUMO),logP and I. Through multiplicate regr ession analysis, one best equation was yielded: -logLC(50)=3.522+0.926 Sigma sigma(-)+0.173I, n=19, r=0.907, s=0.271. The equation was used to estimate LC(50) for 16 analogues. Inferred from the remarkable corr elation between E(LUMO) and I, the indicator variable (I) relates to e lectron effect or electron affinity of molecular essentially in the se ries of compounds. According to from the equations, for the compounds studied here, the dinitro compounds (their I, Sigma sigma(-) and -E(LU MO) are all high) may be reactive, and the mononitro compounds may be less reactive or nonreactive. (C) 1996 Elsevier Science Ltd.