Lipophilicity data for some preservatives estimated by reversed-phase liquid chromatography and different computation...

Area of Science:

• Analytical Chemistry
• Chromatography
• Physical Chemistry

Background:

• Accurate estimation of preservative lipophilicity is crucial for understanding their behavior and developing predictive models.
• Reversed-phase high-performance liquid chromatography (RP-HPLC) is a common technique for separating and analyzing chemical compounds.
• Various stationary phases and mobile phase compositions can influence chromatographic behavior and lipophilicity estimations.

Purpose of the Study:

• To evaluate the chromatographic behavior of preservatives using different reversed-phase columns (C18, C8, CN100, NH2).
• To estimate and compare the lipophilicity of selected preservatives.
• To establish correlations between experimental lipophilicity indices and computed values, and to explore predictive modeling opportunities.

Main Methods:

• Reversed-phase high-performance liquid chromatography (RP-HPLC) was performed on C18, C8, CN100, and NH2 columns.
• Mobile phases consisted of methanol-water mixtures with formic acid at varying volume proportions.
• Lipophilicity was assessed using experimental indices (logk(w), S, phi(0), k, logk, principal component scores) and compared with computed logP values.

Main Results:

• Lipophilicity estimations on C18, C8, and CN100 columns showed good comparability and correlation.
• The C8 column demonstrated superior suitability for estimating the lipophilicity of the investigated preservatives.
• Highly significant correlations were found between experimental and computed lipophilicity values, supporting the development of predictive models.

Conclusions:

• The C8 column is recommended for accurate lipophilicity estimation of preservatives via RP-HPLC.
• Established correlations enable the derivation of predictive models using Collander-type equations.
• Principal component analysis (PCA) aids in understanding chromatographic interactions and preservative behavior, with parabens and tert-butylhydroquinone identified as most lipophilic.