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

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 solubili...

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Main Authors:	Jaapar, S. Z. S., Morad, N. A., Iwai, Y.
Format:	Conference or Workshop Item
Published:	2013
Subjects:	QP Physiology
Online Access:	http://eprints.utm.my/id/eprint/51251/ http://iopscience.iop.org/article/10.1088/1742-6596/423/1/012066/meta
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spelling	my.utm.512512017-09-18T00:32:40Z http://eprints.utm.my/id/eprint/51251/ Prediction of solubilities for ginger bioactive compounds in hot water by the cosmo-rs method Jaapar, S. Z. S. Morad, N. A. Iwai, Y. QP Physiology 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. 2013 Conference or Workshop Item PeerReviewed 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). http://iopscience.iop.org/article/10.1088/1742-6596/423/1/012066/meta
institution	Universiti Teknologi Malaysia
building	UTM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Teknologi Malaysia
content_source	UTM Institutional Repository
url_provider	http://eprints.utm.my/
topic	QP Physiology
spellingShingle	QP Physiology Jaapar, S. Z. S. Morad, N. A. Iwai, Y. Prediction of solubilities for ginger bioactive compounds in hot water by the cosmo-rs method
description	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.
format	Conference or Workshop Item
author	Jaapar, S. Z. S. Morad, N. A. Iwai, Y.
author_facet	Jaapar, S. Z. S. Morad, N. A. Iwai, Y.
author_sort	Jaapar, S. Z. S.
title	Prediction of solubilities for ginger bioactive compounds in hot water by the cosmo-rs method
title_short	Prediction of solubilities for ginger bioactive compounds in hot water by the cosmo-rs method
title_full	Prediction of solubilities for ginger bioactive compounds in hot water by the cosmo-rs method
title_fullStr	Prediction of solubilities for ginger bioactive compounds in hot water by the cosmo-rs method
title_full_unstemmed	Prediction of solubilities for ginger bioactive compounds in hot water by the cosmo-rs method
title_sort	prediction of solubilities for ginger bioactive compounds in hot water by the cosmo-rs method
publishDate	2013
url	http://eprints.utm.my/id/eprint/51251/ http://iopscience.iop.org/article/10.1088/1742-6596/423/1/012066/meta
_version_	1643652984652955648
score	13.211869

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

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