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Chemometric study of chromatographic and computational bioactivity parameters of diphenylacetamides

Selected chemometric methods were used to form models that define the qualitative and quantitative dependence between the chemical structure and the parameters of potential biological activity (lipophilicity, retention, pharmacokinetic, and toxic properties) of the selected diphenylacetamide derivatives. The chromatographic retention parameters of the selected diphenylacetamides were determined by applying reversed‐phase thin‐layer chromatography (RPTLC) on C18 and cyano modified carriers in mixtures of water‐methanol and water‐acetone. It was found that the polarity of the substituent R has dominant influence and its electronic effects to a lesser extent, on the studied parameters of the biological activity of diphenylacetamides. Also, results suggest a better similarity of the retention constants, RM0, with parameters of lipophilicity and pharmacokinetic predictors. Contrary to that, chromatographic parameter, m, exhibits a greater resemblance with toxicity parameters.