Determination of experimental solute descriptor values for safrole by liquid-liquid partitioning and gas chromatography

Abstract

ABSTRACT Abraham’s solvation parameter model was employed as a Quantitative-Structure Property Relationship in the present study to define safrole descriptor values. Safrole has applications in a wide range of fields, including pharmaceuticals and fragrances, as a flavouring ingredient, a fragrant agent, and a raw material. Safrole, on the other hand, can behave as a toxic organic substance. Safrole descriptor values were calculated using gas-liquid chromatographic retention factors in combination with liquid-liquid partition coefficients. Experimentally determined descriptor values for safrole using gas chromatography and liquid-liquid partition systems are E = 1.108, S = 1.123, A = 0.000, L = 5.340, B = 0.174, and V = 1.246. Proposed descriptor values will be useful in determining and estimating physicochemical properties of Safrole.