Drug Interactions with Plasticized PVCs AITranslate

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DOI：https://doi.org/10.1021/acsapm.2c00532

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Identifying the parameters that can impact the sorption of drugs to polymer materials is critical to design medical devices which would prevent drug loss by sorption. We propose a combined approach based on advanced molecular simulations and liquid chromatography experiments to investigate the adsorption of active pharmaceutical ingredients (API) onto plasticized PVC materials. The thermodynamic characterization of the adsorption was performed by the calculation of the Gibbs free energy profile, and the results were interpreted in light of experiments. We provide a microscopic description of the interfacial region formed by PVC chains, plasticizers, water, and drug molecules. The mobility of drugs on the PVC surfaces is correlated to the Gibbs free energy of adsorption. We demonstrate the complementarity of our approach which could guide future experiments and help the design of new medical devices.