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

[1]  P. Malfreyt,et al.  A Consistent Thermodynamic Characterization of the Adsorption Process through the Calculation of Free Energy Contributions. , 2023, The journal of physical chemistry. B.

[2]  S. Tomic,et al.  Medical Devices as a Source of Phthalate Exposure: A Review of Current Knowledge and Alternative Solutions , 2022, Arhiv za higijenu rada i toksikologiju.

[3]  P. Malfreyt,et al.  Drug Interactions with Plasticized PVCs , 2022, ACS Applied Polymer Materials.

[4]  P. Malfreyt,et al.  Insulin Adsorption onto PE and PVC Tubings. , 2022, ACS applied bio materials.

[5]  Jianwei Li.  Evaluation of Blood Simulating Solvents in Extractables and Leachables Testing for Chemical Characterization of Medical Devices Based on Abraham General Solvation Model , 2021, Journal of Molecular Liquids.

[6]  P. Malfreyt,et al.  Understanding and Characterizing the Drug Sorption to PVC and PE Materials. , 2021, ACS applied materials & interfaces.

[7]  R. Turczyn,et al.  Recent Attempts in the Design of Efficient PVC Plasticizers with Reduced Migration , 2021, Materials.

[8]  M. Hedenqvist,et al.  Ranking Plasticizers for Polymers with Atomistic Simulations: PVT, Mechanical Properties, and the Role of Hydrogen Bonding in Thermoplastic Starch , 2020 .

[9]  Sizhu Wu,et al.  Analysis of phthalate plasticizer migration from PVDC packaging materials to food simulants using molecular dynamics simulations and artificial neural network. , 2020, Food chemistry.

[10]  R. T. Olsson,et al.  Prediction of plasticization in a real biopolymer system (starch) using molecular dynamics simulations , 2020, Materials & Design.

[11]  M. Hedenqvist,et al.  Plasticiser loss from plastic or rubber products through diffusion and evaporation , 2019, npj Materials Degradation.

[12]  Roozbeh Mafi,et al.  An Atomistic Evaluation of the Compatibility and Plasticization Efficacy of Phthalates in Poly(vinyl chloride) , 2018, Macromolecules.

[13]  C. Lambert,et al.  Effects of flow rate on the migration of different plasticizers from PVC infusion medical devices , 2018, PLoS ONE.

[14]  D. Bourdeaux,et al.  Analysis of PVC plasticizers in medical devices and infused solutions by GC-MS. , 2016, Journal of pharmaceutical and biomedical analysis.

[15]  C. D. de Wit,et al.  Human exposure, hazard and risk of alternative plasticizers to phthalate esters. , 2016, The Science of the total environment.

[16]  N. Yagoubi,et al.  Impact of the nature and concentration of plasticizers on the ability of PVC to sorb drug. , 2015, International journal of pharmaceutics.

[17]  B. Souweine,et al.  Migration of plasticizers from PVC medical devices: Development of an infusion model. , 2015, International journal of pharmaceutics.

[18]  D. Jenke,et al.  A Means of Establishing and Justifying Binary Ethanol/Water Mixtures as Simulating Solvents in Extractables Studies , 2015, PDA Journal of Pharmaceutical Science and Technology.

[19]  D. Bourdeaux,et al.  Analytical methods for the determination of DEHP plasticizer alternatives present in medical devices: a review. , 2014, Talanta.

[20]  V. Sautou,et al.  Quantification of five plasticizers used in PVC tubing through high performance liquid chromatographic-UV detection. , 2014, Journal of chromatography. B, Analytical technologies in the biomedical and life sciences.

[21]  P. H. Daniels.  A brief overview of theories of PVC plasticization and methods used to evaluate PVC‐plasticizer interaction , 2009 .

[22]  Patrice Chiap,et al.  Harmonization of strategies for the validation of quantitative analytical procedures , 2007 .

[23]  C. Vega,et al.  A general purpose model for the condensed phases of water: TIP4P/2005. , 2005, The Journal of chemical physics.

[24]  Junmei Wang,et al.  Development and testing of a general amber force field , 2004, J. Comput. Chem..

[25]  D. Jenke,et al.  Use of binary ethanol/water model solutions to mimic the interaction between a plastic material and pharmaceutical formulations , 2003 .

[26]  J. Glosli,et al.  Comments on P3M, FMM, and the Ewald method for large periodic Coulombic systems , 1995, cond-mat/9511134.

[27]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[28]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[29]  R. Swendsen,et al.  THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method , 1992 .

[30]  A T Brünger,et al.  Thermodynamics of protein-peptide interactions in the ribonuclease-S system studied by molecular dynamics and free energy calculations. , 1992, Biochemistry.

[31]  R. W. Kawiecki,et al.  Theory of vibrational rotational strengths : comparison of a priori theory and approximate models , 1990 .

[32]  Jerzy Cioslowski,et al.  A new population analysis based on atomic polar tensors , 1989 .

[33]  S. Nosé,et al.  Constant pressure molecular dynamics for molecular systems , 1983 .

[34]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .

[35]  G. Torrie,et al.  Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling , 1977 .

[36]  J. Autian.  Toxicity and health threats of phthalate esters: review of the literature. , 1973, Environmental health perspectives.

[37]  J. Kirkwood.  Statistical Mechanics of Fluid Mixtures , 1935 .

[38]  Christophe Chipot,et al.  Free Energy Calculations , 2008 .

[39]  M Laurentie,et al.  Harmonization of strategies for the validation of quantitative analytical procedures. A SFSTP proposal--Part I. , 2004, Journal of pharmaceutical and biomedical analysis.