title: Predicting diffusion coefficients of chemicals in and through packaging materials.
abstract: Most of the physicochemical properties in polymers such as activity and partition coefficients, diffusion coefficients, and their activation with temperature are accessible to direct calculations from first principles. Such predictions are particularly relevant for food packaging as they can be used (1) to demonstrate the compliance or safety of numerous polymer materials and of their constitutive substances (e.g. additives, residues…), when they are used: as containers, coatings, sealants, gaskets, printing inks, etc. (2) or to predict the indirect contamination of food by pollutants (e.g. from recycled polymers, storage ambiance…) (3) or to assess the plasticization of materials in contact by food constituents (e.g. fat matter, aroma…). This review article summarizes the classical and last mechanistic descriptions of diffusion in polymers and discusses the reliability of semi-empirical approaches used for compliance testing both in EU and US. It is concluded that simulation of diffusion in or through polymers is not limited to worst-case assumptions but could also be applied to real cases for risk assessment, designing packaging with low leaching risk or to synthesize plastic additives with low diffusion rates.
authors.affiliation: a AgroParisTech, UMR 1145 Ingénierie Procédés Aliments , Massy , France.|b INRA, UMR 1145 Ingénierie Procédés Aliments , Massy , France.
authors.forename: Xiaoyi
authors.initials: X
authors.lastname: Fang
authors.affiliation: a AgroParisTech, UMR 1145 Ingénierie Procédés Aliments , Massy , France.|b INRA, UMR 1145 Ingénierie Procédés Aliments , Massy , France.
authors.forename: Olivier
authors.initials: O
authors.lastname: Vitrac
mesh_terms: D065966:Absorption, Physicochemical; D000327:Adsorption; D055598:Chemical Phenomena; D003663:Decision Trees; D004058:Diffusion; D020724:Elastomers / Q000737:chemistry; D005062:European Union; D005506:Food Contamination / Q000517:prevention & control*; D018857:Food Packaging / Q000592:standards; D061353:Food Storage; D017276:Friction; D006358:Hot Temperature / Q000009:adverse effects; D057446:Hydrodynamics; D008956:Models, Chemical; D008970:Molecular Weight; D055585:Physical Phenomena; D010969:Plastics / Q000737:chemistry; D011108:Polymers / Q000737:chemistry*; D012995:Solubility; D014481:United States
chemical_list: D020724:Elastomers; D010969:Plastics; D011108:Polymers
keywords: Diffusion; mathematical modeling; migration; molecular modeling; packaging