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Estimation of water solubility and octanol/water partition coefficient of hydrophobic dyes.

Estimation of aqueous solubility of organic compounds by using the general solubility equation

Estimate naphthene solubility

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µÚһƪ£ºdoi:10.1016/0143-7208(91)85018-4
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Dyes and Pigments
Volume 16, Issue 4, 1991, Pages 291-297
Estimation of water solubility and octanol/water partition coefficient of hydrophobic dyes : Part II: Reverse-phase high performance liquid chromatography
Miaolin Houa, George L. Baughmanb, 1 and Theresa A. Perenicha
a Department of Textiles, Merchandising and Interiors, University of Georgia, Athens, Georgia 30602, USA
b Environmental Research Laboratory, US Environmental Protection Agency, Athens, Georgia 30613, USA
Received 29 August 1990;  
accepted 29 October 1990.  
Available online 10 August 2001.
Abstract
Capacity factors were determined for 20 disperse and solvent dyes by a high performance liquid Chromatographic method using methanol/water and a C-18 reverse-phase column. Regression equations are given that establish relationships among capacity factors, water solubilities and octanol/water partition coefficients. The method is easy to apply to commercial dyes with resulting estimations that are accurate to better than one order of magnitude. Possible sources of error are discussed and suggested as implicit in the method when applied to dyes. The regressions are also used to estimate the octanol/water partition coefficients and solubilities for 14 other disperse dyes and for indigo, none of which have been previously measured. The estimated values for all of the dyes correspond to calculated sediment I water partition coefficients and bioconcentration factors, ranging from about 2.3 to 8.5 and from 2 to 7 log units, respectively.
4Â¥2009-03-16 08:58:06
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Estimation of aqueous solubility of organic compounds by using the general solubility equation

Yingqing Ran, , Yan He, Gang Yang, Jennifer L. H. Johnson and Samuel H. Yalkowsky

Department of Pharmaceutical Sciences, College of Pharmacy, The University of Arizona, 1703 E. Mabel Street, Tucson, AZ 85721, USA


Received 24 October 2001;  revised 20 February 2002;  accepted 26 February 2002.  Available online 2 April 2002.

Abstract
The general solubility equation (GSE) proposed by Jain and Yalkowsky was used to estimate aqueous solubility of 1026 non-electrolytes. The only parameters used in the GSE are melting points (MP) and octanol¨Cwater partition coefficients (Kow). No fitted parameters and no training set are employed in the GSE. The experimental solubility values were taken from the AQUASOL dATAbASE. The average absolute error and the root-mean-square error in the solubility estimates are 0.38 and 0.53log units, respectively. Thus, with an observed MP and calculated Kow; the users can obtain a reasonable estimation of the aqueous solubility of any organic non-electrolyte.

Author Keywords: Aqueous solubility; General solubility equation; Melting point; Octanol¨Cwater partition coefficient; Solubility estimation
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