Prediction of Partition Coefficients for Some Organic Compounds Using UNIFAC

So-Jin Park; Jong-Man Back

Journal of Industrial and Engineering Chemistry, Vol.6, No.2, 100-106, March, 2000

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Prediction of Partition Coefficients for Some Organic Compounds Using UNIFAC

So-Jin Park^†, and Jong-Man Back

Department of Chemical Engineering, Chungnam National University, 220 Kung-dong, Yusung-gu, Taejon 305-764, Korea

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The octanol-water coefficient (K_ow) is one of the major parameters used in predicting the fate and behavior of organic compounds in the environment. This paper discusses the prediction of octanol-water partition coefficients using an UNIFAC-derived infinitely dilute activity coefficient. The results showed a good agreement with the experimental and published values. Comparisons of the estimated K_ow were carried out for 39 organic compounds. The average absolute deviation of K_ow was 0.231 log units with a maximum deviation of 0.69. As more and more accurate data on functional group parameters in UNIFAC become available, the UNIFAC-based predictive method may become applicable to all organic compounds.

Keywords:K_ow UNIFAC;activity;coefficients;chemical fate;environment

[References]

Mackay D, Multimedia Environmental Models, The Fugacity Approach, p. 74, Lewis Publishers Inc. (1991)
Hansch C, Leo A, Substituent Constants for Correlation Analysis in Chemistry and Biology, Wiley, New York (1979)
Mackay D, Environ. Sci. Technol., 11, 1219 (1977)
Arbuckle WD, Environ. Sci. Technol., 17, 537 (1983)
Tse G, Sandler SI, J. Chem. Eng. Data, 39(2), 354 (1994)
Sorensen JM, Arlt W, Liquid-Liquid Equilibrium Data Collection Binary Systems, Vol. 5, DECHEMA (1979)
Fredenslund A, Gmehling J, Rasmussen P, Vapor-Liquid Equlibria Using UNIFAC, Elsevier Scientific Publish Company (1977)
Sangster J, Log K_ow Databank, Sangster Research Lab., Montreal, Canada (1993)

[Referenced By]

[Related Articles]

[1] Mackay D, Multimedia Environmental Models, The Fugacity Approach, p. 74, Lewis Publishers Inc. (1991)

[2] Hansch C, Leo A, Substituent Constants for Correlation Analysis in Chemistry and Biology, Wiley, New York (1979)

[3] Mackay D, Environ. Sci. Technol., 11, 1219 (1977)

[4] Arbuckle WD, Environ. Sci. Technol., 17, 537 (1983)

[5] Tse G, Sandler SI, J. Chem. Eng. Data, 39(2), 354 (1994)

[6] Sorensen JM, Arlt W, Liquid-Liquid Equilibrium Data Collection Binary Systems, Vol. 5, DECHEMA (1979)

[7] Fredenslund A, Gmehling J, Rasmussen P, Vapor-Liquid Equlibria Using UNIFAC, Elsevier Scientific Publish Company (1977)

[8] Sangster J, Log K_ow Databank, Sangster Research Lab., Montreal, Canada (1993)