Fast estimation of sorption of organic compounds in polymeric packaging materials

Partition coefficient of organic flavor compounds between polymers and food/beverage is essential to the development of packaging materials. A fast and reliable prediction tool is highly desired. A prediction approach based on well known Flory-Huggind thoery is explored. Via incorporating group contribution methods, the Flory-Huggins theory gains the ability of describing molecular structures. Therefore, it is able to describe the effects of crystallization, branching, copolymer, mixture of polymer with additives, polymer blend, composition variations and coexisting solutes. The predicted solubilities in parenteral and aqueous NVPS solutions are in close agreement with experimental results, indicating that FH-GCM can be used for prediction of partition coefficient in dilute solution.