Flavor release from i-carrageenan matrix: a quantitative structure-property relationships approach

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 i-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 Cerius2 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 RadOfGyration), both for saline solution and for i-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.