Journal
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
Volume 54, Issue 10, Pages 3679-3685Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jf053192w
Keywords
iota-carrageenan; gels; aroma release; partition coefficient; interaction; headspace analysis; QSAR; QSPR; genetic function approximation
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We carried out a QSPR ( quantitative structure- property relationships) approach to evaluate the influence of the chemical structure of aqueous matrixes over the partition coefficient between the gas phase and the matrix. The determination of the partition coefficient of flavor ingredients was performed by headspace analysis at equilibrium for both saline solution and (l)- carrageenan gel. Starting from an initial list of 90 descriptors, we selected 10 descriptors to perform equation generation by the GFA ( genetic function approximation) method available in the Cerius(2) package. The best obtained equations involve only five descriptors, which encode electronic properties of charges repartition on the molecule ( Jurs- RNCS and Dipole- Z) and molecules' shapes ( PMI- Y, Shadow- XY, and RadOf-Gyration), both for saline solution and for (l)- carrageenan gel. However, the best- fitting equation for carrageenan gel is obtained with a quadratic relation, suggesting that the effect of carrageenan polymers only modulates but does not change the interaction of aroma compounds with water molecules.
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