Analysis of phthalate plasticizer migration from PVDC packaging materials to food simulants using molecular dynamics simulations and artificial neural network. (1st July 2020)

• Record Type: Journal Article
• Authors: Wang, Xiujuan; Song, Meng; Liu, Suting; Wu, Sizhu; Thu, Aung Myat
• Is Part Of: Food chemistry. Volume 317(2020)
• Publication Date: 2020-07-01
• Subjects: Molecular dynamics -- Artificial neural network -- Plasticizer -- Two-component solubility parameters -- Fractional free volume -- Migration -- PVDC; Food -- Analysis -- Periodicals; Food -- Composition -- Periodicals; 664
• DOI: 10.1016/j.foodchem.2020.126465
• Languages: English
• ISSNs: 0308-8146

Abstract

Highlights: An improved RBF ANN predicted the migration of phthalate plasticizer (MCC = 0.95). High temperature and n -hexane environments accelerated the migration of DEHP. Migration temperature had significant effect on the migration. Molecular dynamics simulations were conducted on three PVDC/DEHP/FS migration systems. Thermodynamic compatibility was analyzed by the two-component solubility parameters. Abstract: Based on the experimental data of gas chromatography-mass spectrometry, an improved artificial neural network was first established to predict the migration of 2-ethylhexyl phthalate (DEHP) plasticizer from poly(vinylidene chloride) (PVDC) into food simulants (ie., heptane, ethanol and water). The sensitivity analysis indicated that temperature acted as a crucial factor influencing the migration values of DEHP. Then, a combined experimental and molecular dynamic (MD) simulation was performed to understand the migration kinetics and the mechanism of DEHP. Hansen solubility parameters of three component ( δ d, δ p, δ h ) were simplified into two-component solubility parameters ( δ vdW, δ e ), and the tuple was successfully applied to describe the interactions between PVDC and food simulants. The MD results showed that high interaction energy and fractional free volume in PVDC/DEHP/food simulant systems accelerated the migration of DEHP. These fundamental studies would provide significant insights into the migration of environmental contaminants.