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Physical & Chemical properties

Partition coefficient

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Administrative data

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Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
2002; 2004
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
other: flask method - Method A6 of commission directive 92/69/EEC
Principles of method if other than guideline:
Method: calculated based on separate solubility of the substance in n-octanol and water.
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
0.34
Temp.:
20 °C
Remarks on result:
other: No information on pH
Log Kow can be estimated based on comparing differences in n-octanol solubility and water solubility.
Water solubility: substance was sold as 30 % in water solely; Study, using buffers with various pH, states that at about 46 % a clear solid gel resulted.
n-octanol solubility: Study determined solubility of 60-66 % at 20°C.

A worst case estimation uses 30% water solubility and 66% n-octanol  solubility results to Kow = 2.2, and log Kow = 0.34.
Conclusions:
Under the study conditions, the partition coefficient of the test substance (based on the separate solubilties) resulted in a log Kow of 0.34 at 20°C.
Executive summary:

A study was conducted to determine the partition coefficient (Kow) of the test substance according to the EU Method A.6, in compliance with GLP. The partition coefficient was estimated based on comparing differences in n-octanol solubility and water solubility. Under the study conditions, the partition coefficient of the test substance (based on the separate solubilties) resulted in a log Kow of 0.34 at 20°C (Wooley, 2002).

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Study period:
2007
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation.
Principles of method if other than guideline:
Method: calculated using KOWWIN
GLP compliance:
no
Type of method:
other: calculation
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-0.66
pH:
ca. 7 
Kow depends on pH depending protonation:
Not protonated: pH 10: Log Kow = 4.46
One primary amine protonated: pH n.a.: Log Kow = 2.52
Two primary amines protonated: pH ±7: Log Kow = -0.66
Conclusions:
Under the study conditions the log Kow of the test substance was calculated as -0.66 at pH 7.
Executive summary:

A study was conducted to determine the partition coefficient (Kow) of the test substance using KOWWIN QSAR software of EPISuite v.3.12. The partition coefficient was found to depend on pH which in turn depends on protonation. At not protonated pH 10, the log Kow was 4.46, at one primary amine protonated pH, the log Kow was 2.52 and at two primary amines protonated pH ±7, the log Kow was -0.66. Under the study conditions, the log Kow of the test substance was calculated as -0.66 at pH 7 (Geurts, 2007).

Description of key information

Determination of the partition coefficient (Kow) according to:

- EU Method A.6 (Wooley, 2004)

- QSAR (KOWWIN software of EPISuite v.3.12) (Geurts, 2007)

Key value for chemical safety assessment

Log Kow (Log Pow):
0.34
at the temperature of:
20 °C

Additional information

- 0.34 at 20°C (Wooley, 2004)

- 0.66 at pH 7 (Geurts, 2007)