High-throughput migration modelling for estimating exposure to chemicals in food packaging in screening and prioritization tools

Alexi S Ernstoff, Peter Fantke, Lei Huang, Olivier Jolliet

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    Specialty software and simplified models are often used to estimate migration of potentially toxic chemicals from packaging into food. Current models, however, are not suitable for emerging applications in decision-support tools, e.g. in Life Cycle Assessment and risk-based screening and prioritization, which require rapid computation of accurate estimates for diverse scenarios. To fulfil this need, we develop an accurate and rapid (high-throughput) model that estimates the fraction of organic chemicals migrating from polymeric packaging materials into foods. Several hundred step-wise simulations optimised the model coefficients to cover a range of user-defined scenarios (e.g. temperature). The developed model, operationalised in a spreadsheet for future dissemination, nearly instantaneously estimates chemical migration, and has improved performance over commonly used model simplifications. When using measured diffusion coefficients the model accurately predicted (R2 = 0.9, standard error (Se) = 0.5) hundreds of empirical data points for various scenarios. Diffusion coefficient modelling, which determines the speed of chemical transfer from package to food, was a major contributor to uncertainty and dramatically decreased model performance (R2 = 0.4, Se = 1). In all, this study provides a rapid migration modelling approach to estimate exposure to chemicals in food packaging for emerging screening and prioritization approaches.
    Original languageEnglish
    JournalFood and Chemical Toxicology
    Issue number1
    Pages (from-to)428-438
    Publication statusPublished - 2017


    • Exposure modelling
    • Food contact materials
    • Life cycle assessment
    • Low-tier
    • Product intake fraction
    • Risk


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