Leaching of plasticizers from PVC medical devices: A molecular interpretation of experimental migration data

High pressure liquid chromatography (HPLC) experiments and molecular simulations were combined to investigate the leaching process of DINCH, DEHT and TOTM plasticizers from PVC materials. Methodologies based on statistical thermodynamics were used to rationalize the migration of the different plasti...

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Bibliographic Details
Published in:Journal of molecular liquids 2024-02, Vol.396, p.123965, Article 123965
Main Authors: Sahnoune Millot, Meriem, Devémy, Julien, Chennell, Philip, Pinguet, Jérémy, Dequidt, Alain, Sautou, Valérie, Malfreyt, Patrice
Format: Article
Language:English
Subjects:
Chemical Sciences
HPLC experiments
Leaching of plasticizers
Molecular interactions
Molecular interpretation
Molecular simulations
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Summary:High pressure liquid chromatography (HPLC) experiments and molecular simulations were combined to investigate the leaching process of DINCH, DEHT and TOTM plasticizers from PVC materials. Methodologies based on statistical thermodynamics were used to rationalize the migration of the different plasticizers in water and ethanolic solutions from different free energy contributions. We extended this combined approach to the study of the adsorption of a model drug (diazepam) on different plasticized-PVC materials. The drug loss by sorption was investigated in different solutions and rationalized at an energy level. The combination of experiments and theoretical approaches proved to be effective for these sophisticated systems and processes for which various energy contributions are involved. •Long duration simulations showed plasticizer migration from PVC surfaces.•Plasticizer migration was characterized and explained from a thermodynamic perspective.•Molecular simulations helped rationalize the impact of solvents on the interactions.•The adsorption of an active substance was function of the interface properties.•Molecular simulations can be used to predict interactions at a solid-liquid interface.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2024.123965