Nontarget screen and identify sulfate and sulfonate surfactants in personal care products using UHPLC-Q-Orbitrap-HRMS based on fragmentation characteristics and sulfur isotopologue pattern.

Summary

A robust non-target UHPLC-Q-Orbitrap-HRMS workflow leveraging sulfur isotopologue patterns and diagnostic fragments identified 20 sulfate and 12 sulfonate surfactants in personal care products, including eight sulfonates reported for the first time in PCPs. Notably, 22 sulfate/sulfonate compounds were found in products labeled as free of these surfactants, highlighting labeling discrepancies and regulatory needs.

Key Findings

• Developed a non-target UHPLC-Q-Orbitrap-HRMS strategy using sulfur isotope patterns plus diagnostic fragments and an in-lab R script.
• Identified 20 sulfate and 12 sulfonate surfactants (C12–C26; 0–7 ethoxy units; 200–600 Da) with confidence level ≥3.
• Eight sulfonates (3 alkyl, 3 methyl ammonium, 2 bis-sulfonates) were reported for the first time in PCPs.
• Detected 22 sulfate/sulfonate compounds in products labeled as free of these surfactants.

Clinical Implications

Supports dermatology and allergy counseling by identifying potential hidden irritants/allergens; informs regulators and toxicologists for risk assessments and enforcement against mislabeling.

Limitations

• Primarily identification (confidence level ≥3) without comprehensive quantification or exposure estimates.
• Sampling frame and representativeness of PCPs not fully detailed, risking selection bias.

Future Directions

Expand to quantitative screening, link findings to dermal exposure modeling and health outcomes, and implement market-wide surveillance for labeling compliance.