Non-Targeted Screening Analysis of Packaging Extracts Using the UNIFI Scientific Information System

Significance of the Topic

Characterization of extractables and leachables from packaging materials is vital in cosmetics, food, and pharmaceutical industries to ensure product safety and regulatory compliance. Non-targeted screening provides a comprehensive approach to detect unknown compounds that may migrate from packaging into products, protecting consumer health and meeting evolving global standards.

Study Objectives and Overview

This work demonstrates a non-targeted LC-MS workflow using the Waters UNIFI Scientific Information System to identify unknown extractables in cosmetic packaging. Mascara, lipstick, and cream containers were extracted in isopropanol, screened by high-resolution LC-ESI-QTof, and evaluated using informatics tools for rapid discovery of potential contaminants.

Methodology and Instrumentation

• Sample Preparation: Cosmetic residues removed; 2 g of packaging pieces sonicated in 5 mL IPA for 6 h.
• Chromatography: Gradient UPLC separation without sample-specific optimization to accommodate unknown extract profiles.
• Screening Strategies:
  • Binary Comparison: Direct “unknown vs. blank” analysis to highlight unique components based on mass, retention time, and intensity differences.
  • Multivariate Analysis: PCA and PLS-DA in UNIFI/EZInfo to differentiate sample groups and select markers driving the observed variance.
• Structural Elucidation: Automated elemental composition, ChemSpider and custom library searches, and high-energy fragment matching (MSE) in the UNIFI Discovery tool.

Instrumentation Used

• ACQUITY UPLC I-Class System with CORTECS UPLC C18 column (90 Å, 1.6 µm, 2.1×100 mm) at 40 °C; gradient of 0.1% formic acid in water/methanol at 0.5 mL/min; 5 µL injection volume.
• Xevo G2-XS QTof Mass Spectrometer (ESI+; capillary 3.0 kV; source 150 °C; desolvation 450 °C; cone 25 V; collision ramp 10–40 eV; scan range 50–1200 m/z).
• UNIFI Scientific Information System for data acquisition, processing, statistical analysis, and structural elucidation.

Main Results and Discussion

• Binary compares between IPA blank and extracts identified “Unknown Unique” masses with high Unknown/Reference intensity ratios, focusing on candidates above defined thresholds.
• PCA and PLS-DA models distinguished IPA, lipstick, mascara, and cream extracts, with loadings plots revealing individual markers responsible for group separation.
• Marker m/z 360.3236 at RT 4.18 min in the mascara sample was elucidated as erucamide, a common slip agent, via MSE fragment matching, isotope fit (i-FIT 100%), and ChemSpider citations.

Benefits and Practical Applications

• Streamlined screening reduces manual interpretation by ranking structures by mass accuracy, fragment coverage, and database citations.
• Applicable across cosmetic, food, and pharmaceutical packaging to meet diverse regulatory requirements efficiently.
• Integrated informatics accelerates decision-making and facilitates documentation of unknown extractables.

Future Trends and Potential Applications

Advancements in machine learning and expanded spectral databases will enhance pattern recognition and structure prediction. Real-time monitoring, coupling with ion mobility or other orthogonal separations, and standardized workflows will broaden applications to novel packaging materials and strengthen quality control and regulatory compliance.

Conclusion

The combined high-resolution LC-QTof and UNIFI informatics workflow offers a robust, non-targeted strategy for identifying extractables in packaging. Automated discovery tools significantly accelerate structural elucidation, ensuring consumer safety and adherence to regulatory standards.

Reference

1. Council Directive 82/711/EEC of 18 October 1982 on testing migration of plastic materials and articles intended to come into contact with foodstuffs.
2. Regulation (EU) No 10/2011 on plastic materials and articles intended to come into contact with food.
3. Norwood DL, Nagao LM, Stults CLM. PDA Journal of Pharmaceutical Science and Technology. 2013;67(5):413–429.
4. Balogh MP. Testing the Critical Interface: Leachables and Extractables. LCGC. June 1, 2011.
5. Moffat F. Extractables and leachables in pharma—Serious Issue. Solvias Whitepaper.
6. Regulation (EC) No 1223/2009 of the European Parliament and of the Council on cosmetic products.