Understanding the sorption of paraben on plastics using molecular dynamics simulations

In a previous publication, we determined the kinetics and equilibrium for the sorption of propylparaben to polyvinyl chloride (PVC). In this work, we extend that study to investigate the sorption of methylparaben and propylparaben on tubing surfaces made of PVC and fluorinated ethylene propylene (FEP) using molecular dynamics simulations. The simulations suggest the mechanism of sorption to be adsorption. Experiments conducted to validate the simulations showed that both parabens undergo significant sorption to PVC, and no substantial sorption upon contact with FEP. The extent of sorption of propylparaben to PVC is much greater than that of methylparaben. Gibbs free energy of adsorption, calculated from the simulations provide insight into the extent of adsorption of the parabens to the polymer surfaces. Using this case study, we present a methodology to provide understanding of the compatibility between pharmaceutical ingredients and product contact materials when sorption is involved.