Curation of food-relevant chemicals in ToxCast

High-throughput in vitro assays and exposure prediction efforts are paving the way for modeling chemical risk; however, the utility of such extensive datasets can be limited or misleading when annotation fails to capture current chemical usage. To address this data gap and provide context for food-use in the United States (US), manual curation of food-relevant chemicals in ToxCast was conducted. Chemicals were categorized into three food-use categories: (1) direct food additives, (2) indirect food additives, or (3) pesticide residues. In total, 1211 chemicals were confirmed as current day food-use in the US by manual curation; 1154 of these chemicals were also identified as food-related in the globally sourced chemical use information from Chemical/Product Categories database (CPCat). The refined list of food-use chemicals and the sources highlighted for compiling annotated information required to confirm food-use are valuable resources for providing needed context when evaluating large-scale inventories such as ToxCast. This inventory (provided below) was formerly identified and categorized by Karmaus et al. 2016 ("source-based category"), and was subsequently manually curated (Karmaus et al. 2017. Food Chem Toxicol [in press]). Manual curation notes, new categorizations based on current-day US food-use, and confidence in the manual curation classification are provided. Finally, an indication as to whether the chemical is in CPCat is provided. 

Citation for this manually curated inventory: Karmaus AL, Trautman TD, Krishan M, Filer DL, Fix LA. Curation of food-relevant chemicals in ToxCast. Food Chem Toxicol. 2017. doi: 10.1016/j.fct.2017.03.006


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Karmaus 2016: Source-Based Category (Karmaus et al. 2016. Food Chem Toxicol. 92:188-196)

Manual Curation Category (Karmaus et al. 2017. Food Chem Toxicol. [in press])
CPCat: CPCat (does chemical have food category in CPCat)
Direct: Direct Food Additives
Indirect: Indirect Food Additives
Pesticides: Pesticide Residues
Curation: Curation Classification
Details: Manual curation details/notes

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