MassHunter Extractables and Leachables PCDL - Quick Start Guide

Importance of the Topic

Extractables and leachables are potential contaminants migrating from packaging, medical devices, and food-contact materials into products, posing risks to drug efficacy and food safety.
Regulatory authorities mandate sensitive screening methods to detect these compounds at trace levels, making comprehensive libraries essential.

Objectives and Overview of the Product

The MassHunter Extractables and Leachables Personal Compound Database and Library (PCDL) enables screening of over 1000 analytes and supports compound library searches for more than 350 compounds.
It is designed for semi-volatile and non-volatile compounds analyzed by LC/TOF or Q-TOF instruments, addressing industry needs for accurate identification in pharmaceuticals, packaging, and medical device applications.

Methodology and Instrumentation

The PCDL leverages accurate mass measurements, retention time data, and MS/MS spectra for compound identification.
Key components include:

• Agilent LC/TOF or Q-TOF mass spectrometers with ESI, APCI, and APPI ion sources
• MassHunter Qualitative Analysis software (B.07.00 or higher) for database and library searches
• PCDL Manager software (B.07.00 SP1 or higher) for custom database creation and spectral management
• Retention time system configuration guide for 129 compounds (E_n_L_AMRT_PCDL)

Main Results and Discussion

The guide outlines workflows for:

• Screening compounds using Find by Formula and spectral matching in Qualitative Analysis
• Applying retention time as optional or required criteria for targeted and non-targeted analysis
• Managing PCDL content, including custom compound addition, spectra import, and private on-site searches
• Utilizing regulatory and class tags (EPA, EU, ELSIE, PDA JPST RI) to refine screening subsets

High mass accuracy and curated spectral data enhance confidence in compound identification and reduce false positives.

Benefits and Practical Applications

• Comprehensive coverage of relevant extractable and leachable compounds
• Regulatory compliance support with embedded regulatory tags and lists
• Customizable workflows to meet specific laboratory needs
• Efficient library searches and accurate mass screening for rapid analysis
• Secure on-site database management to protect proprietary information

Future Trends and Opportunities

Advancements may include expanded compound coverage, improved retention time prediction models, integration with machine learning for automated interpretation, and cloud-enabled library collaboration to further streamline E&L analysis workflows.

Conclusion

The MassHunter Extractables and Leachables PCDL Quick Start Guide provides a clear roadmap for implementing a robust E&L screening strategy.
By combining accurate mass databases, retention time information, and spectral libraries with Agilent LC/MS technology, laboratories can achieve reliable detection and identification of potential contaminants.

Reference

1. Jenke D, Carlson T. A compilation of safety impact information for extractables associated with materials used in pharmaceutical packaging, delivery, administration, and manufacturing systems. PDA J Pharm Sci Technol. 2014.
2. Agilent Technologies. MassHunter Extractables and Leachables PCDL Quick Start Guide, Revision A, August 2016.
3. Agilent application notes: 5991-6348EN; 5990-9510EN; 5991-3441EN; 5991-5490EN.