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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Reference:
Composition 0
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
The determination was carried out by the shake-flask method, using a procedure designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.
The test system consisted of an aqueous and an n-octanol phase in the same vessel. A defined amount of test item was added (pre-dissolved in the appropriate phase). Partition of the test item between both phases was achieved by inversion of the mixture. The temperature was in the range of 20 °C to 25 °C and kept constant (±1 °C).
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Analytical method:
high-performance liquid chromatography
mass spectrometry
Key result
Type:
Pow
Partition coefficient:
0.964
Temp.:
23 °C
pH:
7
Remarks on result:
other: Value for cation
Key result
Type:
log Pow
Partition coefficient:
-0.023
Temp.:
23 °C
pH:
7
Remarks on result:
other: Value for cation
Key result
Type:
Pow
Partition coefficient:
1.26
Temp.:
23 °C
pH:
7
Remarks on result:
other: Value for anion
Key result
Type:
log Pow
Partition coefficient:
0.085
Temp.:
23 °C
pH:
7
Remarks on result:
other: Value for anion
Conclusions:
The partition coefficient of the propan-1-ol,2-amino-2-methyl-, 4-methylbenzenesulphonate has been determined at pH 7 and 23.0 ± 1.0 °C for both components of the test item (cation and anion) using flask method. Pow for cation was determined to be 0.964, Pow for anion was determined to be 1.26.
Executive summary:

The partition coefficient of the propan-1-ol,2-amino-2-methyl-, 4-methylbenzenesulphonate has been determined at pH 7 and 23.0 ± 1.0 °C for both components of the test item (cation and anion) using flask method. Pow for cation was determined to be 0.964, Pow for anion was determined to be 1.26.

Description of key information

The partition coefficient of the propan-1-ol,2-amino-2-methyl-, 4-methylbenzenesulphonate has been determined at pH 7 and 23.0 ± 1.0 °C for both components of the test item (cation and anion) using flask method. Pow for cation was determined to be 0.964, Pow for anion was determined to be 1.26.

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.023
at the temperature of:
23 °C

Additional information