• Environmental Analysis Health and Toxicology
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• v.16 no.4
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• pp.189-196
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• 2001

Octanol/water partition coefficients of 52 chemicals were calculated using RP-HPLC estimation method and predicted by computer program, PCHEM. The result showed relationship between literature values and RP-HPLC observed values (relative coefficient r$^2$＝0.916), but the relationship of PCHEM values with literature values was lower than RP-HPLC value (relative coefficient r$^2$＝0.795). The average difference in partition coefficient between the RP-HPLC method and flask-shaking method was log Kow＝0.54, while the average difference between the values predicted form the computer program and flask- shaking method was log Kow = 0.36 Compared to octanol/water partition coefficients by 3 methods (Flask-shaking, RP-HPLC, computer prediction), the octanol/water partition coefficient values based on the flask-shaking method were very similar to the literature values, while the octanol/water partition coefficient values by RP-HPLC method without to consider the dead time, and computer prediction values did not significantly differ with the literature values.

• Korean Journal of Environmental Agriculture
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• v.12 no.1
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• pp.69-80
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• 1993

Environmental hazards of a chemical could be assessed by two different approaches : toxicity test and assessment of exposure potentials to human and environmental organisms. For the prediction of environmental fate of chemicals three available computer programs were compared each other and were verified. The results obtained by using these computer programs, PCHEM, EXAMS, and E4CHEM were summarized as follows. The estimated octanol/water partition coefficients by PCHEM were similar to the experimental values in the literature. But the other factors, water solubility and vapor pressure were different from the data in the literature. The simulation results of selected compounds by EXAMS showed similar tendency to the literature results of model field environment. Therefore, this computer program could be utilized to predict the environmental fate of chemicals. E4CHEM program is very simple and this program could predict the ultimate environmental fate of stable chemicals by input of two or three parameters. However, the validity should further be verified in the future field study using more compounds. It is suggested that these approaches could be fully utilized by understanding their limitations to predict the environmental fate of new chemicals under development, to screen the potential environmental pollutants among chemicals already-in use, and to devise measures to minimize the hazards to the environment.