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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Guideline compliant water solubility and solubility in organic solvent studies were used for the calulation of Log Kow. Individual solubilities i.e., octanol solubility was divided by the value of water solubility/CMC and the Log of this value would correspond to Log Kow
Principles of method if other than guideline:
Since the test substance is a surface active material, the partition coefficient was determined by the estimation method using the n-octanol solubility of the test substance and the critical micelle concentration.
GLP compliance:
yes
Type of method:
other: estimated data (octanol solubility was divided by the value of water solubility/CMC and the Log of this value would correspond to Log Kow)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (as cited in study report): Quaternary ammonium compounds, (C16-18 and C18-unsatd. alkyl) trimethyl, chlorides
- Composition of test material, percentage of components: see section 1.2
- Purity test date: 18 April 2012
- Lot/batch No.: 111207JB
- Expiry date: 07 December 2021




Key result
Type:
Pow
Partition coefficient:
2 428.6
Temp.:
25 °C
Remarks on result:
other: calculated based on individual solubility
Key result
Type:
log Pow
Partition coefficient:
3.38
Temp.:
25 °C
Remarks on result:
other: calculated based on individual solubility
Details on results:
Under the test conditions, the octanol solubility of the test substance was determined to be 340 g/L in 1-octanol.
Under the conditions of the study, the water solubility (critical micelle concentration) of the test substance was determined to be 0.14 g/L or 140 mg/L at 25°C.

The Pow, calculated as the quotient of the n-octanol- and critical micelle concentration, is 2428.6. It corresponds with a log Pow value of 3.38.

See above results and discussion for details

Conclusions:
Under the conditions of the study, the partition coefficient (Pow) of the test substance was determined to be 2428.6 at 25°C. This corresponds to a log Pow value of 3.38.


Executive summary:

The partition coefficient was determined using an estimation method (involving the solubility in n-octanol and in water (CMC). For surface active substance the critical micelle concentration (CMC) was used as an alternative to the water solubility. The octanol solubility of the test substance was determined to be 340 g/L in 1-octanol and the water solubility (critical micelle concentration) of the test substance was determined to be 0.14 g/L or 140 mg/L at 25°C. Under the conditions of the study, the partition coefficient (Pow) of the test substance was determined to be 2428.6 at 25°C. This corresponds to a log Pow value of 3.38.)

Description of key information

The partition coefficient was determined using an estimation method (involving the solubility in n-octanol and in water (CMC)) (Börjesson, 2012; Farnback, 2012).

Key value for chemical safety assessment

Log Kow (Log Pow):
3.38
at the temperature of:
25 °C

Additional information