Prediction of partition coefficients between foodsimulants and packaging materials using molecularsimulation and a generalized Flory-Hugginsapproach

摘要

Partition coefficients of n-alkanes, n-alcohols and commercial antioxidants betweenpolyethylene and food simulants (ethanol, methanol), KF/P, have been estimated usingan off lattice Flory approximation and satisfactory compared to previously publishedvalues. The approach demonstrated the preponderant effect of the configurationalentropic contribution on the estimate of KF/P.