Quaternary ammonium compounds, C12-14 (even numbered) alkyl(hydroxyethyl)dimethyl, C12 alkylbis(hydroxyethyl)methyl, chlorides and amines, C12-14 (even numbered) alkyldimethyl, chlorides

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:

2019

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Reason / purpose for cross-reference:

reference to other study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Version / remarks:

Computational approach in OECD Guideline 107

Deviations:

no

Qualifier:

equivalent or similar to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

Computational approach in EU A.8

Deviations:

no

Principles of method if other than guideline:

Firstly, the water solubility of the test substance was determined based on CMC and then n-octanol solubility according to OECD Guideline 115 and CIPAC MT 181 Method, respectively. The partition coefficient was then calculated from ratio of the solubility of the test substance in octanol and water.

GLP compliance:

no

Type of method:

estimation method (solubility ratio)

Partition coefficient type:

octanol-water

Analytical method:

other: Computational approach

Key result

Type:

Pow

Partition coefficient:

ca. 7.3 - ca. 8.98

Temp.:

20 °C

Remarks on result:

other: based on ratio of solubility in n-octanol and water/CMC

Key result

Type:

log Pow

Partition coefficient:

ca. 0.86 - ca. 0.95

Temp.:

20 °C

Remarks on result:

other: based on ratio of solubility in n-octanol and water/CMC

Details on results:

-Solubility of the test substance in n-octanol: 33-40 g/L (equivalent to 13 -16 g a.i./L) (ref: Brinkmann, 2019)
-Solubility of the test substance in water (based on CMC): 4500 mg/L (equivalent to 1782 mg a.i./L) (ref: Krebs, 2019)

The log Pow was calculated according to the equation:
Pow = solubility of the test substance in n-octanol / solubility of the test substance in water
= 13000 mg/L / 1782 mg/L to 16000 mg/L / 1782 mg/L
= 7.30 to 8.98

Log Pow: 0.86 to 0.95

Conclusions:

Under the study conditions, the calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol and water, was determined to be 0.86 to 0.95 at 20°C.

Executive summary:

A study was conducted to determine partition coefficient of the test substance, C12 -14 HEDMAC ( 39.6% active) from the ratio of the solubility in n-octanol and water in accordance with guideline similar to OECD 107 and EU Method A.8. The water solubility of the test substance was determined to be 4500 mg/L (equivalent to 1782 mg a.i./L) based on critical micelle concentration (CMC) and the n-octanol solubility was determined to be 33 -40 g/L (equivalent to 13 -16 g a.i./L), according to the OECD Guideline 115 and CIPAC MT 181, Method, respectively (Krebs, 2019). Under the study conditions, the calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol and water, was calculated to be 0.86 to 0.95 at 20°C (Innospec, 2019).

Description of key information

The partition coefficient of the test substance was calculated using the ratio of individual solubilities in n-octanol and water (i.e., based on critical micelle concentration (CMC)), a method which is recommended for surface active substances according to OECD Guideline 107 and EU Method A.8 (Innospec, 2020). 

Key value for chemical safety assessment

Log Kow (Log Pow):

0.95

at the temperature of:

20 °C

Additional information

(based on ratio of n-octanol solubility and critical micelle concentration)