Sensitive Screening of Pharmaceuticals and Personal Care Products (PPCPs) in Water Using an Agilent 6545 Q-TOF LC/MS System

Significance of the Topic

Pharmaceuticals and personal care products have been detected at trace levels in water bodies, raising concerns for human health and environmental safety. Regulatory agencies require reliable methods to monitor these contaminants at part per trillion levels.

Objectives and Study Overview

This work demonstrates rapid, direct injection screening and quantitation of 118 PPCPs in positive ion mode and 22 in negative ion mode using the Agilent 6545 Q TOF LC MS system, achieving detection limits at or below 10 ppt.

Methodology and Instrumentation

Sample preparation involved filtration, spiking with isotope labeled internal standards at 100 ppt, and a 40 microliter direct injection. Separation was carried out on an Agilent Infinity UHPLC with a C18 column under gradient elution. Detection used an Agilent 6545 Q TOF with Jet Stream electrospray ionization in high sensitivity slicer mode and Particle Swarm Optimization tune, covering mass transmission tailored to fragile ions in the 50 to 250 m/z range. Databases for targeted compounds were built with the Agilent PCDL manager.

Key Results and Discussion

System stability was demonstrated over 300 continuous injections with mass accuracy within 0.25 ppm and area repeatability below 3 percent. Most analytes quantifiable at 10 ppt showed calibration R2 values above 0.995 and precision below 10 percent relative standard deviation. Confident compound identification combined accurate mass, isotopic patterns, and retention time. Application to real water samples highlighted detection of multiple PPCPs in urban and tap water, with good agreement to triple quadrupole results.

Benefits and Practical Applications

• Direct injection reduces sample preparation time, solvent use, and cost
• High throughput screening of hundreds of PPCPs without solid phase extraction
• Retrospective data mining enables discovery of additional compounds

Future Trends and Opportunities

Advances may include expanded compound libraries, automated non targeted workflows, higher resolution instruments, and integration with data analytics for environmental monitoring and compliance.

Conclusion

The Agilent 6545 Q TOF LC MS methods provide sensitive, precise, and streamlined screening of PPCPs in water at part per trillion levels, offering a robust solution for environmental testing and regulatory enforcement.

References

1. Boyd GR et al Science of the Total Environment 311(1-3) 135-149
2. Snyder S et al Environmental Engineering Science 20(5) 449-469
3. US EPA Method 1694 Pharmaceuticals and Personal Care Products in Water Soil Sediment Biosolids HPLC MS MS 2007
4. European Water Framework Directive 2000 60 EC and Groundwater Directive 2006 118 EC
5. Ferra I Thurman EM Zweigenbaum J Agilent Technologies Application Note 5990-4605EN
6. Yang DD et al Agilent Technologies Application Note 5991-5485EN
7. Cullum N Agilent Technologies Application Note 5990-9978EN
8. Yang DD Murphy MA Zhang S Agilent Technologies Application Note 5991-5425EN