Original scientific paper
https://doi.org/10.33765/thate.13.2.3
Published in: Holistic Approach Environ. 13(2023) 2, pp. 63 -75
Paper reference number: HAE-2209
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MODELLING STUDIES OF THE DIFFUSIVITY AND INTERSOLUBILITY OF SEMI VOLATILE ORGANIC COMPOUNDS IN WATER

Isaac Delove Tegladza^*, Victus Kordorwu^**, George Kofi Parku^***, Christian Bentum Hammond^****, Fiona Hammond Quarcoo^*

^* Nanjing Tech University, College of Chemical Engineering, Nanjing Jiangsu, China

^** Northeastern University, Department of Chemical Engineering, Boston, Massachusetts, United States

^*** Institute of Catalysis Research and Technology (IKFT), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany

^**** Ohio University, Department of Civil Engineering, Athens, Ohio, United States

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ABSTRACT

Semi-volatile organic compounds (SVOCs) are hazardous contaminants found in several products – ranging from personal care products to plastic products and the environment. Their chemical migration into food substances, raising environmental and health concerns, has been well documented. The dispersion/diffusion and solubility of SVOCs in food simulants is an indicator of their migration from food packaging materials. Here, we employed molecular dynamics simulations to investigate molecular mass transfer/diffusivity and intersolubility of three (S)VOCs from various sources into water. The simulation results illustrated that the molecular weight of SVOCs affects their dispersion and solubility in water. SVOC molecules are also much easier to diffuse into water at higher temperatures and longer time periods. The intersolubility of SVOCs in water according to the Flory-Huggins parameter (χ) and Hildebrand solubility parameter (δ) occurs in the following order: methyl isocyanate > caprolactam > naphthalene. The solubility of SVOCs increases with temperature, as evident by the decreasing δ_SVOCs and χ_svocs. These results will play a key role in expanding the knowledge base of chemical migration of small molecules into food simulants.

Keywords: molecular dynamics simulation, SVOCs, Flory-Huggins parameter, plastic packaging, chemical migration
This work is licensed under a Creative Commons Attribution 4.0 International License.
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