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EC number: 230-525-2 | CAS number: 7173-51-5
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:
- Feb, 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Guideline 105
- Principles of method if other than guideline:
- The pulverised test substance is dissolved in n-octanol at a temperature somewhat above the test temperature. When saturation is achieved, the mixture is cooled and kept at the test temperature. Subsequently, the mass concentration of the test substance in the organic solution, which must not contain any undissolved particles, is determined by a suitable analytical method. The flask method is applied for solubility above 100 g/L.
- GLP compliance:
- no
- Type of method:
- other: Determination of n-octanol solubility
- Partition coefficient type:
- other: Determination of n-octanol solubility
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 2.59
- Temp.:
- 20 °C
- pH:
- ca. 7
- Details on results:
- The mean n-octanol solubility of the test substance was 250 g/L at 20°C.
- Conclusions:
- The log Pow of the test substance was determined based on its solubility in n-octanol and its solubility in water, measured as critical micelle concentration. The solubility in octanol was equivalent to 250 g/L (20°C) (Hirschen M, 2010), that in water to 0.65 g/L (20°C) (Schulze M, 2007). The log Pow is therefore 2.59.
- Executive summary:
The solubility of the test substance in n-octanol was determined according to OECD Guideline 105. The mean n-octanol solubility of the test substance was 250 g/L at 20°C. The log Pow of the test substance was determined based on its solubility in n-octanol and its solubility in water, measured as critical micelle concentration. The solubility in octanol was equivalent to 250 g/L (20°C), that in water to 0.65 g/L (20°C) (Schulze M, 2007). The log Pow is therefore 2.59.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From July 18, 2011 to April 24, 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Principles of method if other than guideline:
- The partition coefficient of the test subtance was determined by the estimation method using the n-octanol solubility of the test substance and the water solubility.
- GLP compliance:
- yes
- Type of method:
- other: Estimation method
- Partition coefficient type:
- octanol-water
- Analytical method:
- not specified
- Key result
- Type:
- Pow
- Partition coefficient:
- ca. 0.38
- Temp.:
- 20 °C
- Remarks on result:
- other: Based on solubility in distilled water
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -0.41
- Temp.:
- 20 °C
- Remarks on result:
- other: Based on solubility in distilled water
- Key result
- Type:
- Pow
- Partition coefficient:
- ca. 0.4
- Temp.:
- 20 °C
- Remarks on result:
- other: Based on solubility in buffer solutions
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -0.4
- Temp.:
- 20 °C
- Remarks on result:
- other: Based on solubility in buffer solutions
- Key result
- Type:
- Pow
- Partition coefficient:
- ca. 382
- Temp.:
- 20 °C
- Remarks on result:
- other: Based on critical micelle concentration
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 2.58
- Temp.:
- 20 °C
- Remarks on result:
- other: Based on critical micelle concentration
- Conclusions:
- Under the conditions of the study, the partition coefficient (Pow) of the test substance was determined to be 0.38, 0.40 and 382 at 20°C. This corresponds to a log Pow value of -0.41, -0.40 and 2.58 based on solubility in water, in buffer solutions and on critical micelle concentration respectively.
- Executive summary:
A study was conducted to determine the partition coefficient of DDAC using the estimation method according to (OECD Guideline 107 and EU Method A.8). The partition coefficient of the test substance was calculated as the quotient of the n-octanol solubility and the water solubility. Under the conditions of the study, the partition coefficient (Pow) of the test substance was determined to be 0.38, 0.40 and 382 at 20°C. This corresponds to a log Pow value of -0.41, -0.40 and 2.58 based on solubility in water, in buffer solutions and critical micelle concentration, respectively.
Referenceopen allclose all
Results and conclusion
The n-octanol solubility of the test subatance was 248 g/L (determined at 20.4 + 0.5°C). According to information supplied by the sponsor, the solubility of the test substance in distilled water is 645 g/L (determined at 20.0°C), the solubility in buffer solutions is 625 g/L (determined at 20.0°C) and the critical micelle concentration is 0.65 g/L (determined at 20.0 + 0.1°C).
Main study- Pow of the test substance |
||
|
Pow |
Log Pow |
Based on solubility in distilled water |
0.38 |
-0.41 |
Based on solubility in buffer solutions |
0.40 |
-0.40 |
Based on critical micelle concentration |
382 |
2.58 |
Description of key information
The log Pow of the test substance was determined based on its solubility in n-octanol (Hirschen, 2010) and water (Schulze, 2007), measured as critical micelle concentration.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.8
- at the temperature of:
- 20 °C
Additional information
- The log Kow based on solubility in octanol (248 g/L at 20°C) and CMC (0.65 g/L at 20°C), is equivalent to 2.58 at 20°C.
- The log Kow based on solubility in octanol (250 g/L at 20°C) and CMC (0.39 g/L at 20°C), is equivalent to 2.8 at 20°C.
- Data presented in the DDAC assessment report for Product Type 8 conducted under Directive 98/8/EC (evaluating Competent Authority: Italy, June 2015, attached in Section 13 of the IUCLID dataset) indicate a value of -0.41, which is based on solubility ratio in n-octanol and water.
In line with the current best practices recommended in ECHA R.7a guidance for surface active substances and as a conservative approach, the higher CMC-based log Kow value of 2.8 has been considered further for hazard/risk assessment.
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