Solubility hydrocarbon aqueous

De Maagd, P.G.-J., ten Hulscher, T.E.M., Van den Heuvel, H., Opperhuizen, A., Sijm, D.T.H.M. (1998) Physicochemical properties of polycyclic aromatic hydrocarbons aqueous solubilities, n-octanol/water partition coefficients, and Henry s law constants. Environ. Toxicol. Chem. 17, 252-257. 

Aqueous solubility is selected to demonstrate the E-state application in QSPR studies. Huuskonen et al. modeled the aqueous solubihty of 734 diverse organic compounds with multiple linear regression (MLR) and artificial neural network (ANN) approaches [27]. The set of structural descriptors comprised 31 E-state atomic indices, and three indicator variables for pyridine, ahphatic hydrocarbons and aromatic hydrocarbons, respectively. The dataset of734 chemicals was divided into a training set ( =675), a vahdation set (n=38) and a test set (n=21). A comparison of the MLR results (training, r =0.94, s=0.58 vahdation r =0.84, s=0.67 test, r =0.80, s=0.87) and the ANN results (training, r =0.96, s=0.51 vahdation r =0.85, s=0.62 tesL r =0.84, s=0.75) indicates a smah improvement for the neural network model with five hidden neurons. These QSPR models may be used for a fast and rehable computahon of the aqueous solubihty for diverse orgarhc compounds. 

Huibers, P. D. T., Katritzky, A. R., Correlation of the aqueous solubility of hydrocarbons and halogenated hydrocarbons with molecular structure, J. Chem. Inf. Comput. Sci. 1998, 38, 283-292. 

Amidon, G. L., Anik, S. T. (1981) Application of the surface area approach to the correlation and estimation of aqueous solubility and vapor pressure. Alkyl aromatic hydrocarbons. J. Chem. Eng. Data 26, 28-33. 

Bruggeman, W. A., van der Steen, J., Hutzinger, O. (1982) Reversed-phase thin-layer chromatography of polynuclear aromatic hydrocarbons and chlorinated biphenyls. Relationship with hydrophobicity as measured by aqueous solubility and octanol-water partition coefficient. J. Chromatogr. 238, 335-346. 

May, W. E., Wasik, S. P., Freeman, D. H. (1978a) Determination of the aqueous solubility of polynuclear aromatic hydrocarbons by a coupled-column liquid chromatographic technique. Anal. Chem. 50, 175-179. 

Dohanyosova, P., Sarraute, S., Dohnal, V., Majer, V., Costa Gomes M. (2004) Aqueous solubility and related thermodynamic functions of nonaromatic hydrocarbons as a function of molecular structure. Ind. Eng. Chem. Res. 43, 2805-2815. 

Lande, S.S., Hagen, D.F., Seaver, A.E. (1985) Computation of total molecular surface area from gas phase ion mobility data and its correlation with aqueous solubilities of hydrocarbons. Environ. Toxicol. Chem. 4, 325-334. 

Mackay, D., Shiu, W.Y. (1975) The aqueous solubility and air-water exchange characteristics of hydrocarbons under environmental conditions. In Chemistry and Physics of Aqueous Gas Solutions. Adams, W.A., Greer, G., Desnoyers, J.E., Atkinson, G., Kell, K.B., Oldham, K.B., Walkey, J., Eds., pp. 93-110, Electrochem. Soc., Princeton, NJ. 

Price, L.C. (1973) The Solubility of Hydrocarbons and Petroleum in Water. Ph.D. Thesis., University of California, Riverside, CA. Price, L.C. (1976) Aqueous solubility of petroleum as applied to its origin and primary migration. Am. Assoc. Petrol. Geol. Bull. 60, 213-244. 

Wang, L., Wang, X., Xu, O., Tian, L. (1986) Determination of the ra-octanol/water partition coefficients of polycyclic aromatic hydrocarbons by HPLC and estimation of their aqueous solubilities. Huanjing Kexue Xuebao 6, 491 497. 

Gridin, V.V., Litani-Barzilai, I., Kadosh, M., Schechter, I. (1998) Determination of aqueous solubility and surface adsorption of polycyclic aromatic hydrocarbons by laser multiphoton ionization. Anal. Chem. 70, 2685-2692. 

Haines, R.L.S., Sandler, S.L. (1995) Aqueous solubilities and infinite dilution activity coefficients of several polycyclic aromatic hydrocarbons. J. Chem. Eng. Data 40, 835-836. 

Vadas, G.G., MacIntyre, W.G., Burris, D.R. (1991) Aqueous solubility of liquid hydrocarbon mixtures containing dissolved sohd components. Environ. Toxicol. Chem. 10, 633-639. 

Whitehouse, B.G. (1984) The effects of temperature and salinity on the aqueous solubility of polynuclear aromatic hydrocarbons. Mar. Chem. 14, 319-332. 

Yalkowsky, S.H., Valvani, S.C. (1979) Solubilities and partitioning 2. Relationships between aqueous solubilities, partition coefficients, and molecular surface areas of rigid aromatic hydrocarbons. J. Chem. Eng. Data 24, 127-129. 

Coates M, Connell DW, Barron DM. 1985. Aqueous solubility and octanol to water partition coefficients of aliphatic hydrocarbons. Environ Sci Technol 19 628-632. 

Mackay, D. Shiu, W-Y. "The Aqueous Solubility and Air-Water Exchange Characteristics of Hydrocarbons under Environmental Conditions" in "Chemistry and Physics of Aqueous Gas Solutions" Adams, W. A., Ed., Electrochemical Soc., Inc., Princeton, N.J., 1975. 

Whitehouse, B.G. and Cooke, R.C. Estimating the aqueous solubility of aromatic hydrocarbons by high performance liquid... 

Fetzer, J.C. The deternrination of aqueous solubility for several large PAHs, Polycylic Aromatic Hydrocarbons, 23(3-4) 321-326, 2002. 

Howe, G.B., Mullins, M.E., and Rogers, T.N. Evaluation and prediction of Henry slaw constants and aqueous solubilities for solvents and hydrocarbon fuel components. Volume 1 Technical discussion. Research Triangle Institute, National Technical Information Service Report ESL-86-86, September 1987, 86 p. 

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