STUDY ON PERCUTANEOUS RATE OF P-AMINOBENZOATES USING MOLECULAR ORBUTAL METHOD

The semiempirical self-consistent field molecular orbital calculation MNDO- PM3method was utilized to obtain the electronic structural parameters of 13 p-aminobenzoates.Stepwisemultiple regression analyses were then utilized to generate quantitative structure-activity relationshipsbetween the percutaneous fluxes or permeability coefficients and the electronic structural parameters.The results showed that both the percutaneous fluxes and permeability coefficients were well correlatedparabolically with the electrophilic superdelocalizabilities summed over all atoms(∑SE) or the sum ofthe absolute values of the net atomic charges(∑Q).Significant correlations were observed between∑SE or ∑Q and the octanol/water partition coefficients or the molecular volumes。