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

Dragan Amić,* Dušanka Davidović-Amić, and Drago Bešlo
Faculty of Agriculture, The Josip Juraj Strossmayer University, P.O. Box 719, HR-31001 Osijek, The Republic of Croatia
Bono Luić and Nenad Trinajstić
The Rugjer Bokovi Institute, P.O. Box 1016, HR-10001 Zagreb, The Republic of Croatia
J. Chem. Inf. Comput. Sci., 1999, 39 (6), pp 967–973
DOI: 10.1021/ci990028y
Publication Date (Web): September 18, 1999
Copyright © 1999 American Chemical Society
*

 To whom correspondence should be addressed. E-mail: damic@ suncokret.pfos.hr.

Abstract

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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History

  • Published In Issue November 22, 1999
  • Received March 17, 1999

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