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Purdy, R.

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.[1]

References

The utility of computed superdelocalizability for predicting the LC50 values of epoxides to guppies. Purdy, R. Sci. Total Environ. (1991) [Pubmed]

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