Investigation of Migrant-Polymer Interaction in Pharmaceutical Packaging Material using the Linear Interaction Energy Algorithm

Peter Feenstra, Michael Brunsteiner, Johannes Khinast*

*Korrespondierende/r Autor/-in für diese Arbeit

Publikation: Beitrag in einer FachzeitschriftArtikelBegutachtung

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.
Originalspracheenglisch
Seiten (von - bis)3197-3204
FachzeitschriftJournal of Pharmaceutical Sciences
Jahrgang103
Ausgabenummer10
DOIs
PublikationsstatusVeröffentlicht - 2014

Fields of Expertise

  • Advanced Materials Science

Treatment code (Nähere Zuordnung)

  • Basic - Fundamental (Grundlagenforschung)
  • Theoretical

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