Curation of food-relevant chemicals in ToxCast was written by Karmaus, Agnes L.;Trautman, Thomas D.;Krishan, Mansi;Filer, Dayne L.;Fix, Laurel A.. And the article was included in Food and Chemical Toxicology in 2017.COA of Formula: C28H38O19 This article mentions the following:
High-throughput in vitro assays and exposure prediction efforts are paving the way for modeling chem. risk; however, the utility of such extensive datasets can be limited or misleading when annotation fails to capture current chem. usage. To address this data gap and provide context for food-use in the United States (US), manual curation of food-relevant chems. in ToxCast was conducted. Chems. were categorized into three food-use categories: (1) direct food additives, (2) indirect food additives, or (3) pesticide residues. Manual curation resulted in 30% of chems. having new annotation as well as the removal of 319 chems., most due to cancellation or only foreign usage. These results highlight that manual curation of chem. use information provided significant insight affecting the overall inventory and chem. categorization. In total, 1211 chems. were confirmed as current day food-use in the US by manual curation; 1154 of these chems. were also identified as food-related in the globally sourced chem. use information from Chem./Product Categories database (CPCat). The refined list of food-use chems. 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. In the experiment, the researchers used many compounds, for example, (2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(((2S,3S,4R,5R)-3,4-diacetoxy-2,5-bis(acetoxymethyl)tetrahydrofuran-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate (cas: 126-14-7COA of Formula: C28H38O19).
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(((2S,3S,4R,5R)-3,4-diacetoxy-2,5-bis(acetoxymethyl)tetrahydrofuran-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate (cas: 126-14-7) belongs to tetrahydrofuran derivatives. Tetrahydrofuran and dihydrofuran form the basic structural unit of many naturally occurring scaffolds like gambieric acid A and ciguatoxin, goniocin, and some biologically active molecules. THF (Tetrahydrofuran) is also used as a starting material for the synthesis of poly(tetramethylene ether) glycol (PTMG), etc.COA of Formula: C28H38O19
Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem