Understanding the sorption of paraben on plastics using molecular dynamics simulations

Area of Science:

• Pharmaceutical Science
• Materials Science
• Computational Chemistry

Background:

• Previous work established propylparaben sorption kinetics to polyvinyl chloride (PVC).
• Understanding pharmaceutical ingredient interaction with product contact materials is crucial for drug safety and efficacy.

Purpose of the Study:

• To investigate methylparaben and propylparaben sorption onto PVC and fluorinated ethylene propylene (FEP) tubing.
• To validate molecular dynamics simulations with experimental data.
• To establish a methodology for assessing pharmaceutical ingredient and material compatibility.

Main Methods:

• Molecular dynamics simulations were employed to model paraben sorption on PVC and FEP.
• Experimental sorption studies were conducted to validate simulation findings.
• Gibbs free energy of adsorption was calculated to quantify sorption affinity.

Main Results:

• Simulations indicated adsorption as the primary sorption mechanism.
• Experimental results confirmed significant paraben sorption to PVC, with minimal sorption to FEP.
• Propylparaben exhibited a greater extent of sorption to PVC compared to methylparaben.

Conclusions:

• The study validates the use of molecular dynamics simulations for predicting pharmaceutical ingredient sorption.
• A clear difference in sorption behavior was observed between PVC and FEP, and between methylparaben and propylparaben.
• The developed methodology aids in evaluating the compatibility of pharmaceutical ingredients with product contact materials.