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EC number: 413-090-5 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 04 May 1993 to 06 May 1993
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Principles of method if other than guideline:
- Calculations
The existing program ClogP 3.4. (Pomona College Medicinal Chemistry Project, Claremont, California) does not provide the possibility to calculate octanol/water partition coefficients of salts
Estimation from the Saturation Concentrations
The n-octanol/water partition coefficient Pow, can be estimated by the following equation:
Pow = Cso/Csw
Cso - saturation concentration in n-octanol
Csw - saturation concentration in water
The saturation concentration of Reaktiv-Gelb F-68072 FW in water (Csw) was determined in project OC 027-93 to be 210g/l (not com).
For the determination of the n-octanol solubility 21 mg test substance in 50 ml n-octanol (Merck) were treated with ultra-sound for 4 h. After filtration (filter: Schleicher +.Schull 0.2 μm) the weakly coloured solution was subjected to spectrophotometric measurements (Beckman DU 70, quartz cuvettes, pathlength 5 cm, spectral range: 200 - 750 nm).
Result:.Extinction at 441.5 nm: 0.238
For estimation of the n-octanol solubility the calibration factor (1 extinction unit = 12.478 mg/l) of project OC 047-93 (fat solubility) can be used. Therein this factor was calculated from the absorption of aqueous solutions of the test substance (concentration range: 0.2 - 2.9 mg/l) at 415 nm. The variation of the maximium absorption wavelengths in the VIS range is due to the different solvents used, it does not significantly influence the results - GLP compliance:
- yes
- Type of method:
- other: Calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -6
- Temp.:
- 20
- pH:
- 6
- Remarks on result:
- other: Calculated from maximum solubilities in water and n-octanol
- Details on results:
- The application of the HPLC method is not possible since the measurement of log Pow of the test substance can not be performed in its non-ionised form as required by OECD guideline 117; Regarding the estimation result even chromatography at very low pH values does not make sense. Based on investigations of similar test substances one can predict that the main component(s) would elute in the range of the dead volume, i.e. log < 0.
Due to the poor solubility of the test substance in n-octanol compared to the solubility in water and the log Pow estimated to be in range of -6 the application of the flask-shaking "method (EEC guideline 84/449/EWG, V, A.8.) is also not feasible.
Consequently, the log Pow has been calculated, in line with the slow stirring method, from the maximum solubility of the substance in both media. - Conclusions:
- Based on the maximum solubilities of the substance in water and n-octanol, the log Pow was calculated to be -6, the Pow is 7E-7
- Executive summary:
The study was conducted in compliance with GLP.
The application of the HPLC method is not possible since the measurement of log Pow of the test substance can not be performed in its non-ionised form as required by OECD guideline 117; Regarding the estimation result even chromatography at very low pH values does not make sense. Based on investigations of similar test substances one can predict that the main component(s) would elute in the range of the dead volume, i.e. log < 0.
Due to the poor solubility of the test substance in n-octanol compared to the solubility in water and the log Pow estimated to be in range of -6 the application of the flask-shaking "method (EEC guideline 84/449/EWG, V, A.8.) is also not feasible.
Consequently, the log Pow has been calculated, in line with the slow stirring method, from the maximum solubility of the substance in both media.
Based on the maximum solubilities of the substance in water and n-octanol, the log Pow and the Pow was calculated to be:
log Pow=-6
Pow= 7*10-7
Reference
Description of key information
log Pow = -6 (calculated from the maximum solubilities of the substance in water and n-octanol)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -6
- at the temperature of:
- 20 °C
Additional information
The study was conducted in compliance with GLP.
The application of the HPLC method is not possible since the measurement of log Pow of the test substance can not be performed in its non-ionised form as required by OECD guideline 117; Regarding the estimation result even chromatography at very low pH values does not make sense. Based on investigations of similar test substances one can predict that the main component(s) would elute in the range of the dead volume, i.e. log < 0.
Due to the poor solubility of the test substance in n-octanol compared to the solubility in water and the log Pow estimated to be in range of -6 the application of the flask-shaking "method (EEC guideline 84/449/EWG, V, A.8.) is also not feasible.
Consequently, the log Pow has been calculated, in line with the slow stirring method, from the maximum solubility of the substance in both media.
Based on the maximum solubilities of the substance in water and n-octanol, the log Pow and the Pow was calculated to be:
log Pow=-6
Pow= 7*10-7
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