A Quantitative Property-Property Relationship for Estimating Packaging-Food Partition Coefficients of Organic Compounds

L. Huang, Alexi Ernstoff, H. Xu, S. Lu, Peter Fantke, Olivier Jolliet

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    Abstract

    Organic chemicals encapsulated in beverage and food packaging can migrate to the food and lead to human exposures via ingestion. The packaging-food (Kpf) partition coefficient is a key parameter to estimate the chemical migration from packaging materials. Previous studies have simply set Kpf to 1 or 1000, or provided separate linear correlations for several discrete values of ethanol equivalencies of food simulants (EtOH-eq). The aim of the present study is to develop a single quantitative property-property relationship (QPPR) valid for different chemical-packaging combinations and for water or different EtOHeq values. We compiled datasets of measured Kpf from 3 studies, which contained 302 data points of 152 chemicals in LDPE and HDPE (low and high density polyethylene) at 25 °C for EtOH-eq values ranging from 0% (water) to 95%. A multiple linear regression (MLR) model was developed to predict Kpf as a function of the chemical’s Kow, the EtOH-eq, the packaging type and an interaction term between Kow and EtOH-eq. The model shows good fitting performance of the experimental datasets with adjusted R-square of 0.92. All predictors are highly significant except the packaging type, probably because only two packaging types are included. This preliminary QPPR demonstrates that the Kpf for various chemicalpackaging-food combinations can be estimated by a single linear correlation. Based on more than 1000 collected Kpf in 15 materials, we will present extensive results for other packaging types and different temperatures. This QPPR provides a comprehensive correlation method to estimate the Kpf for a wide range of chemical-packaging-food combinations, and thus facilitate high-throughput estimates of human exposures to chemicals encapsulated in food contact materials.
    Original languageEnglish
    Title of host publicationAbstract book - ISES 27th Annual Meeting
    Publication date2017
    Pages69-69
    Article numberMO-PL-E2-115
    Publication statusPublished - 2017
    Event27th Annual meeting of the International Society of Exposure Science - Research Triangle Park, United States
    Duration: 15 Oct 201719 Oct 2017
    Conference number: 27

    Conference

    Conference27th Annual meeting of the International Society of Exposure Science
    Number27
    CountryUnited States
    CityResearch Triangle Park
    Period15/10/201719/10/2017

    Cite this

    Huang, L., Ernstoff, A., Xu, H., Lu, S., Fantke, P., & Jolliet, O. (2017). A Quantitative Property-Property Relationship for Estimating Packaging-Food Partition Coefficients of Organic Compounds. In Abstract book - ISES 27th Annual Meeting (pp. 69-69). [MO-PL-E2-115 ]