Modeling the Migration Behavior of Extractables from Mono- and Multilayer Polyolefin Films to Mathematically Predict the Concentration of Leachable Impurities in Pharmaceutical Drug Products. Part 2: Conservative Diffusion and Partition Coefficient Determinations

References

1. 1.↵
   1. Arrhenius S.

   Über die Reaktionsgeschwindigkeit bei der Inversion von Rohrzucker durch Säuren. Z. Phys. Chem. 1889, 4U (1), 226–248.

   OpenUrl
2. 2.↵
   1. van’t Hoff J. H.

   Etudes de Dynamique Chimique; Frederik Muller: Amsterdam, 1884.
3. 3.↵
   1. Takeuchi H.,
   2. Roe R.-J.,
   3. Mark J. E.

   Molecular Dynamics Simulation of the Diffusion of Small Molecules in Polymers. II. Effect of Free Volume Distribution. J. Chem. Phys. 1990, 93 (12), 9042–9048.

   OpenUrl
4. 4.↵
   1. Takeuchi H.

   A Jump Motion of Small Molecules in Glassy Polymers: A Molecular Dynamics Simulation. J. Chem. Phys. 1990, 93 (3), 2062–2067.

   OpenUrl
5. 5.↵
   1. Takeuchi H.

   Molecular Dynamics Simulation of the Diffusion of Small Molecules in Polymers: Effect of Chain Length. J. Chem. Phys. 1990, 93 (6), 4490–4491.

   OpenUrl
6. 6.↵
   1. Li B.,
   2. Wang Z.-W.,
   3. Lin Q.-B.,
   4. Hu C.-Y.

   Molecular Dynamics Simulation of Three Plastic Additives' Diffusion in Polyethylene Terephthalate. Food Addit. Contam.: Part A- 2017, 34 (6), 1086–1099.

   OpenUrl
7. 7.↵
   1. Wang Z.-W.,
   2. Li B.,
   3. Lin Q.-B.,
   4. Hu C.-Y.

   Two-Phase Molecular Dynamics Model to Simulate the Migration of Additives from Polypropylene Material to Food. Int. J. Heat Mass Transfer 2018, 122, 694–706.

   OpenUrl
8. 8.↵
   1. Simoneau C.

   Joint Research Centre, Institute for Health and Consumer Protection; Simoneau C. Applicability of Generally Recognized Diffusion Models for the Estimation of Specific Migration in Support of EU Directive 2002/72/EC; Publications Office of the European Union: Luxembourg, 2010.
9. 9.↵
   1. Simoneau C.,
   2. Brandsch R.,
   3. Dequatre C.,
   4. Mercea P.,
   5. Milana M.-R.,
   6. Störmer A.,
   7. Trier X.,
   8. Vitrac O.,
   9. Schäfer A.

   1. Hoekstra E.

   Joint Research Centre, Institute for Health and Consumer Protection; Simoneau C., Brandsch R., Dequatre C., Mercea P., Milana M.-R., Störmer A., Trier X., Vitrac O., Schäfer A. Practical Guidelines on the Application of Migration Modeling for the Estimation of Specific Migration; Hoekstra E. Ed.; JRC Science & Policy Reports: Ispra, Italy, 2015.
10. 10.↵
    1. Piringer O.-G.,
    2. Baner A. L.

    1. Piringer O.

    ; Prediction of Diffusion Coefficients in Gases, Liquids, Amorphous Solids and Plastic Materials Using a Uniform Model. In Plastic Packaging Materials for Food: Barrier Function, Mass Transport, Quality Assurance, and Legislation; Piringer O.-G., Baner A. L., Eds.; Wiley-VCH: Weinheim, 2000; pp 159–181.
11. 11.↵
    1. Merkel T. C.,
    2. Bondar V.,
    3. Nagai K.,
    4. Freeman B. D.,
    5. Yampolskii Y. P.

    Gas Sorption, Diffusion, and Permeation in Poly(2,2-Bis(Trifuoromethyl)-4,5-Difluoro-1,3-Dioxole-Co-Tetrafluoroethylene. Macromolecules 1999, 32 (25), 8427–8440.

    OpenUrl
12. 12.↵
    1. Alentiev A. Y.,
    2. Shantarovich V. P.,
    3. Merkel T. C.,
    4. Bondar V.,
    5. Freeman B. D.,
    6. Yampolskii Y. P.

    Gas and Vapor Sorption, Permeation, and Diffusion in Glassy Amorphous Teflon AF1600. Macromolecules 2002, 35 (25), 9513–9522.

    OpenUrl
13. 13.↵
    1. Mercea P. V.

    The FABES Diffusion Coefficients in Polymers Data Bank. DP-Data for Polyethylene, Polybutylene and Polypropylenes. FABES Forschungs-GmbH: Munich (last update August 2022)
14. 14.↵
    1. Gillet G.,
    2. Vitrac O.,
    3. Desobry S.

    Prediction of Solute Partition Coefficients between Polyolefins and Alcohols Using a Generalized Flory-Huggins Approach. Ind. Eng. Chem. Res. 2009, 48 (11), 5285–5301.

    OpenUrl
15. 15.↵
    1. Gillet G.,
    2. Vitrac O.,
    3. Desobry S.

    Prediction of Partition Coefficients of Plastic Additives between Packaging Materials and Food Simulants. Ind. Eng. Chem. Res. 2010, 49 (16), 7263–7280.

    OpenUrl
16. 16.↵
    1. Vitrac O.,
    2. Gillet G.

    An Off-Lattice Flory-Huggins Approach of the Partitioning of Bulky Solutes between Polymers and Interacting Liquids. Int. J. Chem. React. Eng. 2010, 8 (1).
17. 17.↵
    1. Tehrany E. A.,
    2. Fournier F.,
    3. Desobry S.

    Simple Method to Calculate Partition Coefficient of Migrant in Food Simulant/Polymer System. J. Food Eng. 2006, 77 (1), 135–139.

    OpenUrl
18. 18.↵
    1. Egert T.,
    2. Langowski H. C.

    Linear Solvation Energy Relationships (LSERs) for Robust Prediction of Partition Coefficients between Low Density Polyethylene and Water. Part I: Experimental Partition Coefficients and Model Calibrations. Eur. J. Pharm. Sci. 2022, 172, 106137

    OpenUrl
19. 19.↵
    1. Egert T.,
    2. Langowski H. C.

    Linear Solvation Energy Relationships (LSERs) for Robust Prediction of Partition Coefficients between Low Density Polyethylene and Water. Part II: Model Evaluation and Benchmarking. Eur. J. Pharm. Sci. 2022, 172, 106138.

    OpenUrl
20. 20.↵
    1. Mercea P. V.,
    2. Kalisch A.,
    3. Ulrich M.,
    4. Benz H.,
    5. Piringer O. G.,
    6. Toşa V.,
    7. Schuster R.,
    8. Sejersen P.

    Modelling Migration of Substances from Polymers into Drinking Water. Part 2 – Partition Coefficient Estimations. Polym. Test. 2019, 76, 420–432.

    OpenUrl
21. 21.↵
    1. Aminabhavi T. M.,
    2. Aithal U. S.,
    3. Shukla S. S.

    Molecular Transport of Organic Liquids through Polymer Films. J. Macromol. Sci., Polym. Rev. 1989, 29 (2-3), 319–363.

    OpenUrl
22. 22.↵
    1. Aminabhavi T. M.,
    2. Naik H. G.

    Chemical Compatibility Study of Geomembranes – Sorption/Desorption, Diffusion and Swelling Phenomena. J. Hazard. Mater. 1998, 60 (2), 175–203.

    OpenUrl
23. 23.↵
    1. Yalkowsky S. H.,
    2. He Y.,
    3. Jain P.

    Handbook of Aqueous Solubility Data, 2nd ed.; CRC Press: Boca Raton, FL, 2010.
24. 24.↵
    1. Hansen C. M.

    Hansen Solubility Parameters. A User’s Handbook, 2nd ed.; CRC Press: Boca Raton, FL, 2007.