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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
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
equivalent or similar to
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:
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 the n-octanol solubility according to OECD Guideline 115. 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. 20 833.33
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. 4.319
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: 80-100 g/L (ref: Brinkmann, 2018)
-Solubility of the test substance in water (based on CMC): 4.8 mg/L (ref: Carrillo, 2017)

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

Pow calculation based on the upper limit of n-octanol solubility:
= 100000 mg/L / 4.8 mg/L
= 20,833.33
Log Pow: 4.3187

Pow calculation based on the lower limit of n-octanol solubility:
= 80000 mg/L / 4.8 mg/L
= 16,666.66
Log Pow: 4.22184
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 4.3187 at 20°C.
Executive summary:

A study was conducted to determine partition coefficient of the test substance, Quaternary ammonium compounds, N,N,N'-tris(hydroxyethyl)-N,N'-dimethyl-N'-tallow alkyltrimethylenedi-, bis(Me sulfates) (salts), from the ratio of the solubility in n-octanol and water, according to a method similar to the OECD Guideline 107 and EU Method A.8. The water solubility of the test substance was determined to be 4.8 mg/L (based on critical micelle concentration) and the n-octanol solubility was determined to be 80 -100 g/L according to OECD Guideline 115. Log Pow calculation based on the upper limit of n-octanol solubility is determined to be 4.3187 and based on lower limit of n-octanol solubility is 4.22184. However Log Pow based on upper limit of the n-octanol solubility is considered for hazard assessment as a worst case senario. 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 4.3187 at 20°C (Kao, 2018).

Description of key information

The partition coefficient was calculated from the ratio of the solubility of test substance in n-octanol and water, according to a method similar to OECD Guideline 107 and EU Method A.8 (Kao, 2018).

Key value for chemical safety assessment

Log Kow (Log Pow):
4.319
at the temperature of:
20 °C

Additional information

(calculated based on solubility ratio)