Nontarget Screening and Health Risk of Hazardous Volatile and Semivolatile Organic Compounds in Premade Food Using a Molecular Network Assisted Data Collation Workflow

Premade foods have been popular in recent years, but compounds from foods and their packaging may be harmful. A nontargeted screening method was developed for analysis of volatile and semivolatile organic compounds. Fully automated data for molecular network visualization was developed to automatically identify natural substances and substances permitted for addition to food. The workflow tackles the inefficiency of manual processing for massive raw data, which successfully narrowed down over 1,800 raw compounds to 80 for final manual inspection. Hazardous compounds like polycyclic aromatic hydrocarbons, phthalate esters, bisphenol, and organophosphate ester were successfully identified. In addition, other functional chemicals like antioxidants or preservatives were also identified to exist in food, among other suspicious nonintentional compounds, and a lot of them were outside current suspect lists, posting for further concern. The overall intake risk was estimated to be low, but given the current trend toward stricter regulations on bisphenols, the detection of bisphenols in some food samples remains a cause for concern. During chemical prioritization, 1,2-diphenylcyclopropane (PAHs transform product), 3-acridinol, and 9-phenyl (resin making chemical) ranked high due to high toxicity. Nontargeted analysis, combined with our robust data mining and data trimming workflows, can serve as a powerful tool for food safety assessments.