Nitrophenols, detected in appreciable concentrations in many areas from the nitration of phenols, are toxic in all living organisms. Their phytotoxicity, the uncoupling activity of the oxidative phosphorylation and the inhibitory effect of oxygen consumption in mammalian mitochondria have been determined in vitro for commercial phenol-derivatives. Experimental data have been modelled in a QSAR approach using a wide set of theoretical molecular descriptors, selected by the Genetic Algorithm procedure. Using validated OLS models it is possible to predict the toxicity responses, also for compounds still not tested experimentally
Gramatica, P., Santagostino, A., Bolzacchini, E., Rindone, B. (2002). Atmospheric monitoring, toxicology and QSAR modelling of nitrophenols. FRESENIUS ENVIRONMENTAL BULLETIN, 11(10A), 757-762.
Atmospheric monitoring, toxicology and QSAR modelling of nitrophenols
SANTAGOSTINO, ANGELA;BOLZACCHINI, EZIO;RINDONE, BRUNO
2002
Abstract
Nitrophenols, detected in appreciable concentrations in many areas from the nitration of phenols, are toxic in all living organisms. Their phytotoxicity, the uncoupling activity of the oxidative phosphorylation and the inhibitory effect of oxygen consumption in mammalian mitochondria have been determined in vitro for commercial phenol-derivatives. Experimental data have been modelled in a QSAR approach using a wide set of theoretical molecular descriptors, selected by the Genetic Algorithm procedure. Using validated OLS models it is possible to predict the toxicity responses, also for compounds still not tested experimentally
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