The utility of computed superdelocalizability for predicting the LC50 values of epoxides to guppies.
A quantitative structure-activity relationship (QSAR) was found for predicting the pseudo-first-order reaction rate constant of the alkylating chemical 4-nitrobenzylpyridine with a set of epoxides. The superdelocalizability of the unoccupied levels of the orbital along the carbon-oxygen bond of the least substituted carbon was found to be an excellent predictor. This parameter, along with the log of the octanol/water partition coefficient (log P), were found to be predictors in a QSAR for guppy (Poecilla reticulata) 14-day LC50 values.
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D000818:Animals; D004852:Epoxy Compounds / Q000737:chemistry / Q000633:toxicity*; D008433:Mathematics; D011036:Poecilia; D011725:Pyridines / Q000737:chemistry; D012995:Solubility; D013329:Structure-Activity Relationship
D004852:Epoxy Compounds; D011725:Pyridines; C008633:4-(4-nitrobenzyl)pyridine