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Determination of descriptors for fragrance compounds by gas chromatography and liquid–liquid partition
- Karunasekara, Thushara, Poole, Colin F.
- Journal of chromatography 2012 v.1235 pp. 159-165
- absorption, adsorption, air, allergens, detection limit, gas chromatography, models, nose, octanol-water partition coefficients, odor compounds, odors, permeability, temperature
- Retention factors on a minimum of eight stationary phases at various temperatures by gas–liquid chromatography and liquid–liquid partition coefficients for five totally organic biphasic systems were combined to estimate descriptors for 28 fragrance compounds with an emphasis on compounds that are known or potential allergens. The descriptors facilitated the estimation of several properties of biological and environmental interest (sensory irritation threshold, odor detection threshold, nasal pungency threshold, skin permeability from water, skin–water partition coefficients, octanol–water partition coefficients, absorption by air particles, adsorption by diesel soot particles, air–water partition coefficients, and adsorption by film water). The descriptors are suitable for use in the solvation parameter model and facilitate the estimation of a wide range of physicochemical, chromatographic, biological, and environmental properties using existing models.