title: Investigation of migrant-polymer interaction in pharmaceutical packaging material using the linear interaction energy algorithm.
abstract: The interaction between drug products and polymeric packaging materials is an important topic in the pharmaceutical industry and often associated with high costs because of the required elaborative interaction studies. Therefore, a theoretical prediction of such interactions would be beneficial. Often, material parameters such as the octanol water partition coefficient are used to predict the partitioning of migrant molecules between a solvent and a polymeric packaging material. Here, we present the investigation of the partitioning of various migrant molecules between polymers and solvents using molecular dynamics simulations for the calculation of interaction energies. Our results show that the use of a model for the interaction between the migrant and the polymer at atomistic detail can yield significantly better results when predicting the polymer solvent partitioning than a model based on the octanol water partition coefficient.
authors.affiliation: Institute of Process and Particle Engineering, Graz University of Technology, Graz, Austria.
authors.forename: Peter
authors.initials: P
authors.lastname: Feenstra
authors.forename: Michael
authors.initials: M
authors.lastname: Brunsteiner
authors.forename: Johannes
authors.initials: J
authors.lastname: Khinast
mesh_terms: D000465:Algorithms; D004349:Drug Packaging; D004364:Pharmaceutical Preparations; D011108:Polymers / Q000737:chemistry*
chemical_list: D004364:Pharmaceutical Preparations; D011108:Polymers
keywords: drug interactions; extractables/leachables; in silico modeling; linear interaction energy; log P; molecular dynamics; molecular modeling; partition coefficient; polymers