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EC number: 230-237-7 | CAS number: 6976-37-0
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:
- 2016-04-04 to 2016-04-08
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- Regulation (EC) No 440/2008, method A.8
- Deviations:
- not applicable
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- OECD Guideline No. 107 for the testing of chemicals, 27 July 1995
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The preliminary partition coefficient (log Pow) was estimated using a preliminary screening test. The main test was not performed because the preliminary log Pow is not in the applicable range of the method.
- GLP compliance:
- yes
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Partition coefficient:
- -2.83
- Temp.:
- 25 °C
- Remarks on result:
- other: The log Pow was calculated by KOWWIN.
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2.26
- Temp.:
- 20 °C
- pH:
- > 0 - < 14
- Remarks on result:
- other:
- Remarks:
- pH value was not determined as it was a preliminary screening test
- Details on results:
- The partition coefficient was calculated as the ratio of the concentrations of the test substance in water and in n-octanol (without pH correction).
- Conclusions:
- The logarithm of the partition coefficient of the test item was calculated as the ratio of the concentrations of the test substance in n-octanol and water. From the preliminary results the log Pow was determined to be -2.26. Therefore the main test was not performed, as it is only applicable in the range of -2 to 4.
- Executive summary:
According to the test guidelines described in Regulation (EC) No 440/2008, method A.8 and OECD Guideline No. 107 for the testing of chemicals, 27 July 1995 the preliminary log Pow was calculated as the ratio of the concentrations of the test substance in n-octanol and water. Since the preliminary log Pow was outside of the applicable range of the method (-2 to 4), the main test was not performed. the log Pow calculated as the ratio of the concentrations of the test substance in n-octanol and water is -2.26.
Additionally, the log Pow was calculated by an atom/fragment contribution method using the software KOWWIN Version v1.68 (2000 U.S. Environmental Protection Agency, USA) to be -2.83 (reference 4.7-1).
Reference
The Partition Coefficient was calculated using the formula: POW= c (n-octanol) / c (water).
Measurement |
POW
|
log POW |
1 |
0.0048 |
-2.32 |
2 |
0.0063 |
-2.20 |
The mean value of the log POW was determined by averaging the two measurements as -2.26.
Description of key information
The logarithm of the partition coefficient of the test item was calculated as the ratio of the concentrations of the test substance in n-octanol and water. From the preliminary results the log Pow was determined to be -2.26. Therefore the main test was not performed, as it is only applicable in the range of -2 to 4 (reference 4.7-1).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.26
- at the temperature of:
- 20 °C
Additional information
According to the test guidelines described in Regulation (EC) No 440/2008, method A.8 and OECD Guideline No. 107 for the testing of chemicals, 27 July 1995 the preliminary log Pow was calculated as the ratio of the concentrations of the test substance in n-octanol and water. Since the preliminary log Pow was outside of the applicable range of the method (-2 to 4), the main test was not performed. the log Pow calculated as the ratio of the concentrations of the test substance in n-octanol and water is -2.26.
Additionally, the log Pow was calculated by an atom/fragment contribution method using the software KOWWIN Version v1.68 (2000 U.S. Environmental Protection Agency, USA) to be -2.83.
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