Integrating DFT-assisted optimization into UPLC-DAD method development: simultaneous determination of six...

Area of Science:

• Analytical Chemistry
• Pharmacognosy
• Cosmetic Science

Background:

• Traditional herbal medicines like *Atractylodes lancea* and *Atractylodes macrocephala* Koidz contain bioactive compounds with potential cosmetic applications.
• Assessing the safety of these compounds in cosmetic products is crucial due to potential risks like sensitization and toxicity.

Purpose of the Study:

• To develop and validate a robust analytical method for quantifying six key bioactive compounds in cosmetic matrices.
• To evaluate the safety profile of these compounds in commercial cosmetic products.
• To screen optimal extraction solvents using Density Functional Theory (DFT) calculations.

Main Methods:

• Ultra-Performance Liquid Chromatography with Diode Array Detection (UPLC-DAD) for simultaneous determination of atractylenolides I, II, III, atractylodin, atractylone, and β-eudesmol.
• Density Functional Theory (DFT) calculations for solvent screening based on molecular stability and reactivity.
• Optimized QuEChERS (Quick, Easy, Cheap, Effective, Rugged, Safe) procedure with silica for sample purification.

Main Results:

• The UPLC-DAD method demonstrated excellent linearity (R² ≥ 0.9992) and minimal matrix effects (0.98-1.03) across various cosmetic formulations.
• Analysis of commercial products detected atractylenolide III in some samples; hazardous lactones and heterocyclic compounds were generally below detection limits.
• DFT calculations aided in selecting appropriate extraction solvents, considering oxidation, stability, and hydrolysis.

Conclusions:

• The developed UPLC-DAD method provides a reliable tool for the simultaneous quantification of target bioactive compounds in cosmetics.
• Commercial cosmetic products analyzed showed a generally safe profile concerning the investigated compounds, with minimal presence of hazardous substances.
• Continued vigilance is necessary due to potential variability in herbal sources and extraction methods, underscoring the importance of robust analytical surveillance for cosmetic safety.