Cetrimonium chloride

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

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

Reason / purpose for cross-reference:

reference to other study

Reason / purpose for cross-reference:

reference to other study

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 ratio.

GLP compliance:

yes

Type of method:

estimation method (solubility ratio)

Partition coefficient type:

octanol-water

Key result

Type:

Pow

Partition coefficient:

1 208.3

Temp.:

25 °C

Remarks on result:

other: calculated value based on individual solubilities

Key result

Type:

log Pow

Partition coefficient:

3.08

Temp.:

25 °C

Remarks on result:

other: calculated value based on individual solubilities

Details on results:

Under the conditions of the study, the octanol solubility of the test substance was determined to be 290 g/L at 23°C (Farnback, 2012).
Under the conditions of the study, the CMC of the test substance was determined to be 0.24 g/L or 240 mg/L at 25°C ± 0.5°C (Börjesson, 2012).

The Pow, calculated as the quotient of the n-octanol- and critical micelle concentration, is 1208.3. It corresponds with a log Pow value of 3.08.

See above results and discussion for details

Conclusions:

Under the study conditions, the partition coefficient (Pow) of the test substance was determined to be 1208.3 at 25°C. This corresponds to a log Pow value of 3.08.

Executive summary:

A study was conducted to determine the partition coefficient of the test substance, C16 TMAC (Purity: 95.6%) using an estimation method based on n-octanol solubility and critcal micelle concentration (CMC) ratios. Since the test substance is surface-active, the CMC is used as an alternative to the water solubility.The octanol solubility of the test substance was determined to be 290 g/L at 23°C (Farnback, 2012) and the CMC was determined to be 0.24 g/L at 25°C ± 0.5°C (Börjesson, 2012). Under the study conditions, the partition coefficient (Pow) of the test substance was determined to be 1208.3 at 25°C. This corresponds to a log Pow value of 3.08 (Stepan, 2012).

Description of key information

The partition coefficient of the surface-active test substance was determined by using an estimation method based on n-octanol solubility and critical micelle concentration ratios (Börjesson, 2012; Farnback, 2012). 

Key value for chemical safety assessment

Log Kow (Log Pow):

3.08

at the temperature of:

25 °C

Additional information

(calculated using n-octanol solubility of 290 g/L at 23°C and CMC of 0.24 g/L at 25°C)