Food Contact Material (FCM) Migration Study using HR-LCMS and Novel Software Database Suite

Significance of the Topic

Food contact materials must be assessed for chemical migration to safeguard consumers and comply with global regulations. Advanced analytical workflows that combine high-resolution LC-MS and comprehensive software libraries improve the reliability and speed of detecting both known and unknown migrants from packaging.

Study Objectives and Overview

This work outlines a streamlined protocol for evaluating compounds migrating from non-irradiated and gamma-irradiated beverage bags. The goal was to demonstrate confident identification, structural elucidation, and quantitation of extractables using a high-resolution mass spectrometer coupled with novel database and differential analysis software.

Methodology

Extractions were performed on food simulants (3% acetic acid and 50% ethanol) at 40 °C for 12 days. Chromatographic separation employed a C18 UHPLC column (2.1×100 mm, 2.6 µm) at 35 °C with a gradient from 5 % to 90 % acetonitrile containing 0.1 % formic acid. Mass spectrometric detection used electrospray ionization in positive/negative polarity switching, full-scan HRAM (150–1500 m/z) at 70 000 resolving power, and data-dependent HCD MS/MS at 17 500 resolving power.

Instrumentation

• UHPLC: Thermo Ultimate 3000 RS system with DGP-3000RS pump, WPS-3000RS autosampler, TCC-3000RS column compartment, DAD-3000RS detector
• Column: Thermo Accucore C18, 2.1×100 mm, 2.6 µm, flow 400 µL/min
• MS: Thermo Q Exactive Plus, polarity switching, stepped HCD (20/40/60 eV)
• Software: SIEVE 2.2 for differential analysis; Mass Frontier 7.0 with HighChem Fragmentation Library; mzCloud spectral database; ChemSpider and Thermo E&L compound databases

Main Results and Discussion

HRAM full-scan data enabled elemental composition assignment for over a dozen components, including siloxane oligomers, phosphates, antioxidants, erucamide, and polymer additives. MS/MS fragments and database searches confirmed structures and stereoisomers. Differential analysis highlighted changes in extractable profiles after gamma irradiation. Targeted quantitation of Irganox 1035 in 50 % ethanol achieved a linear calibration from 0.05 to 100 ppb (R2 = 0.998) and a limit of detection near 0.05 ppb.

Benefits and Practical Applications

The integrated workflow accelerates identification of both expected and unexpected migrants, enhances structural confidence via combined fragmentation and spectral library matching, and provides trace-level quantitation necessary for regulatory submissions and quality control in packaging development.

Future Trends and Opportunities

Advancements may include machine-learning-driven spectral interpretation, expanded in silico fragmentation libraries, automated suspect screening workflows, and broader application to diverse simulants and material types. Integration with open-access databases and real-time data processing will further improve throughput and compound coverage.

Conclusion

This study demonstrates a robust HR-LC-MS/MS and software-driven approach for comprehensive migration analysis of food packaging. The protocol delivers high confidence in compound identification, structural elucidation, and quantitative performance, supporting safety assessment and regulatory compliance.

References

• U.S. Food and Drug Administration. Code of Federal Regulations Title 21, Sections 174.5 and 176.170.
• U.S. Food and Drug Administration. Guidance for Industry: Preparation of Premarket Submissions for Food Contact Substances; April 2002, December 2007.