Prediction of pK Values, Half-Lives, and Electronic Spectra of Flavylium Salts from Molecular Structure

Simple QSAR/QSPR models have been developed which enable the prediction of the pK values and half-lives of flavylium salts as a function of their molecular descriptors. On the basis of these results, as well as calculated UV−vis spectra, flavylium salt model structures are proposed, which are expected to be useful as potential food dyes.

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