Food-packaging interactions are defined as an interplay between food, packaging and the environment, which produces an effect on the food and/or package. In this part, quantitative structure–property relationships (QSPR) were developed for calculating K values based on molecular descriptors. We developed a simple method for estimating partition coefficients of 44 systems (food/migrant/packaging) of diverse physical and chemical properties such as molecular weight, polarity, HLB and LUMO energy. The molecular descriptors were derived from quantum-chemical and constitutional descriptors. The correlation coefficient (R2) was 0.96 for 41 systems and 0.94 for validation of three systems.
Simple method to calculate partition coefficient of migrant in food simulant/polymer system