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Physical & Chemical properties

Partition coefficient

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Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
Log Kow determination based on ratio of individual solubilities in n-octanol and water
Adequacy of study:
key study
Study period:
From June 09, 2015 to June 09, 2015
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)
Version / remarks:
Computational approach in OECD Guideline 107
Deviations:
no
Qualifier:
equivalent or similar to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
Computational approach in EU A.8
Deviations:
no
GLP compliance:
not specified
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Batch no.: SEALS 2011-104-06-01
Appearance: solid
Analytical method:
other: Computational approach
Key result
Type:
Pow
Partition coefficient:
15.47
Temp.:
20 °C
pH:
6.6
Remarks on result:
other: pH: from water solubility report
Key result
Type:
log Pow
Partition coefficient:
1.189
Temp.:
20 °C
pH:
6.6
Remarks on result:
other: pH: from water solubility report
Details on results:
-Solubility of the test substance in n-octanol: 23.21±0.147 g/L (ref: report 15 -01820/1 -3)
-Solubility of the test substance in water: 1.503±0.07 g/L (ref: report 15 -01820/1 -2)

The log Pow was calculated according the equation:
Pow= solubility of the test substance in n-octanol / solubility of the test substance in water
= 23.21 g/L / 1.50 g/L
= 15.47

Log Pow= 1.189
Conclusions:
Under the study conditions, the calculated partition coefficient (Pow and log Pow) of the test substance, based on solubility in n-octanol and water, was determined to be 15.47 and 1.189, respectively at 20°C.
Executive summary:

A study was conducted to determine the partition coefficient of the test substance according to OECD Guideline 107 similar to EU Method A.8 (computational method). It was not technically feasible to measure an octanol-water partition coefficient for the test substance. Hence, partition coefficient of the test substance was calculated by ratio of its solubility in n-octanol and water. Water and n-octanol solubility of the test substance was determined according to the test procedure VTA34N00003.01, which complies with EU test method L383 A/54-62 (EEC A.6). Under the study conditions, the calculated partition coefficient (Pow and log Pow) of the test substance, based on solubility in n-octanol and water, was determined to be 15.47 and 1.189, respectively at 20°C (Schwarzkopf, 2015).

Description of key information

The partition coefficient (n-octanol/water) was determined from the ratio of solubility in n-octanol and water according to OECD Guideline 107 and similar to EU Method A.8 (calculation or computational method) (Schwarzkopf, 2015).

Key value for chemical safety assessment

Log Kow (Log Pow):
1.189
at the temperature of:
20 °C

Additional information