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Prediction of solubilities for ginger bioactive compounds in hot water by the cosmo-rs method

Jaapar, S. Z. S. and Morad, N. A. and Iwai, Y. (2013) Prediction of solubilities for ginger bioactive compounds in hot water by the cosmo-rs method. In: 2013 International Conference On Science & Engineering In Mathematics, Chemistry And Physics (SCIETECH 2013).

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Official URL: http://iopscience.iop.org/article/10.1088/1742-659...


The solubilities in water of four main ginger bioactives, 6-gingerol, 6-shogaol, 8-gingerol and 10-gingerol, were predicted using a conductor-like screening model for real solvent (COSMO-RS) calculations. This study was conducted since no experimental data are available for ginger bioactive solubilities in hot water. The σ-profiles of these selected molecules were calculated using Gaussian software and the solubilities were calculated using the COSMO-RS method. The solubilities of these ginger bioactives were calculated at 50 to 200 °C. In order to validate the accuracy of the COSMO-RS method, the solubilities of five hydrocarbon molecules were calculated using the COSMO-RS method and compared with the experimental data in the literature. The selected hydrocarbon molecules were 3-pentanone, 1-hexanol, benzene, 3-methylphenol and 2-hydroxy-5-methylbenzaldehyde. The calculated results of the hydrocarbon molecules are in good agreement with the data in the literature. These results confirm that the solubilities of ginger bioactives can be predicted using the COSMO-RS method. The solubilities of the ginger bioactives are lower than 0.0001 at temperatures lower than 130 °C. At 130 to 200 °C, the solubilities increase dramatically with the highest being 6-shogaol, which is 0.00037 mole fraction, and the lowest is 10-gingerol, which is 0.000039 mole fraction at 200 °C.

Item Type:Conference or Workshop Item (Paper)
Subjects:Q Science > QP Physiology
Divisions:Malaysia-Japan International Institute of Technology
ID Code:51251
Deposited By: Haliza Zainal
Deposited On:27 Jan 2016 01:53
Last Modified:18 Sep 2017 00:32

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