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AQUAFAC

Myrdal, P., Ward, G.H., Dannenfelser, R.-M., Mishra, D., Yalkowsky, S.H. (1992) AQUAFAC 1 Aqueous functional group activity coefficients application to hydrocarbons. Chemosphere 24, 1047-1061. [Pg.401]

Myrdal, P., G. H. Ward, P. Simamora, and S. H. Yalkowsky, AQUAFAC Aqueous functional group activity coefficients , SAR QSAR Environ. Res., 1, 53-61 (1993). [Pg.1239]

AQUAFAC Approach The AQUAFAC approach is based on the following solubility equation [48,49] ... [Pg.131]

Myrdal, P., et al AQUAFAC 1 Aqueous Function of group Activity Coefficients Application to Hydrocarbons. Chemosphere, 1992 24, 1047-1061. [Pg.221]

Myrdal, P B., A. M. Manka, and S. H. Yalkowsky. 1995. AQUAFAC 3 Aqueous functional group activity coef cients application to the estimation of aqueous solu Dlltp.mospher 0 1619-1637. [Pg.59]

We recommended two of these methods for general use, estimation from octanol-water partition coefficient and a group contribution method named AQUAFAC. Three other methods are also valuable under certain circumstances, the connectivity, UNIFAC, and sol-vatochromic approaches. [Pg.149]

Yalkowsky, Myrdal, and co-workers have developed the AQUAFAC group contribution method which predicts the molar activity coefficient ym from which the molar solubility S can be deduced, using supplemental information on the fugacity ratio F (Myrdal et al., 1992,1993,1995). The method exploits the AQUASOL database described by Dannenfelser and Yalkowsky (1991) and Yalkowsky and Dannenfelser (1991). The fugacity ratio (which is termed the "ideal solubility" in their publication) is expressed as... [Pg.152]

AQUAFAC Group Contribution q-Values. (supplied by S. Yalkowsky)... [Pg.153]

Table 7.3 gives the results of an analysis of the predictive capabilities of the AQUAFAC and partition coefficient approaches for 97 compounds. [Pg.154]

Average Absolute Errors in Log Solubility as Predicted by AQUAFAC and from Log Kow (Myrdal et al., 1995). [Pg.154]

Two methods are recommended for routine use for estimating solubility the correlation with octanol water partition coefficient method and the AQUAFAC group contribution method. When possible, use both approaches and compare the results. Insights can also be obtained if solubility data are available for structurally similar compounds. Both methods are illustrated below. [Pg.155]

Myrdal, P.B., G.H. Ward, P. Simamora, and S.H. Yalkowsky. 1993. AQUAFAC Aqueous Functional Group Activity Coefficients. SAR and QSAR in Environmental Research, Vol. 1 53-61. [Pg.158]

Myrdal, P., A.M. Manka, and S.H. Yalkowsky. 1995. Aquafac 3 Aqueous Functional Group Activity Coefficients Application to the Estimation of Aqueous Solubility. Chemosphere. 30, No. 9 1619-1637. [Pg.158]

Lee, Y.-C., Myrdal, P.B., Yalkowsky, S.H. (1996) Aqueous functional group activity coefficients (AQUAFAC). 4 Applications to complex organic compounds. Chemosphere 33(11), 2129-2144. [Pg.512]

The other approach recommended by Mackay (2000) is a group contribution method to derive the molar activity coefficient, calculating the solubility (the AQUAFAC method, Myrdal et al. [1992 1993 1995]). [Pg.60]


See other pages where AQUAFAC is mentioned: [Pg.305]    [Pg.857]    [Pg.887]    [Pg.174]    [Pg.205]    [Pg.220]    [Pg.154]    [Pg.156]    [Pg.273]    [Pg.322]    [Pg.387]    [Pg.723]    [Pg.1306]   
See also in sourсe #XX -- [ Pg.305 ]




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