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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2012-01-19 - 2012-04-30
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (as cited in study report): Jeffcat DPA
- Physical state: clear colorless viscous liquid
- Analytical purity: not supplied (content expressed as total amine)
- Impurities (identity and concentrations): CoA included in the study report
- Purity test date: 27-10-2010
- Lot/batch No.: PFW100241
- Storage condition of test material: room temperature in the dark
Analytical method:
high-performance liquid chromatography
Key result
Type:
Pow
Partition coefficient:
1.24
Temp.:
21.2 °C
pH:
11.5
Key result
Type:
log Pow
Partition coefficient:
0.093
Temp.:
21.2 °C
pH:
11.5
Details on results:
Duplicate Pow values of 1.18/1.16, 1.24/1.24 and 1.32/1.30 were calculated for the octanol/water ratio 1:2, 1:1 and 2:1, respectively.
The mean Pow value was 1.24 which corresponds to a log Pow of 0.0931.
Conclusions:
The Pow and log Pow of the test substance at 21°C and pH 11.5 were determined to be 1.24 and 0.0931 respectively, following the shake flask method.
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Study period:
2001-11-22
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
according to
Guideline:
other: Rekker calculation method (mentioned as valid calculation method in OECD guideline 117)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
other: Rekker calculation method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Although the study was a method of calculation, the study report also described details on test material:
- Name of test material (as cited in study report): TOYOCAT-RX4
- Substance type: clear yellowish liquid
- Physical state: liquid
- Analytical purity: 93.1 % (GC)
- Impurities (identity and concentrations): not reported
- Lot/batch No.: 080401
- Expiration date of the lot/batch: 25 October 2002
- Stability under test conditions: stable
- Storage condition of test material: at room temperature in dark
Type:
log Pow
Partition coefficient:
-0.07
Remarks on result:
other: calculated from its structural formula using the Rekker calculation method
Details on results:
From its structural formula, the log Pow of the substance was calculated to be -0.07 (Pow = 0.85), according to the Rekker calculation method.
Conclusions:
The log Pow of the substance was calculated to be -0.07 based on its structural formula using the Rekker method. This method is mentioned in OECD guideline 117 as valid estimation method. OECD guideline 117 (HPLC method) was not applicable because it is limited to substances with a log Pow between 0 and 6. OECD guideline 107 (shake flask method) was not applicable because of the surface activity of the substance.

Description of key information

The log Pow of the test substance was determined in a GLP study according to OECD Guideline 107 and EC A.8 to be 0.0931 at 21°C and pH 11.5, following the shake flask method (K1, Tarran, 2012). The experimentally determined log Pow (0.0931; shake flask method) was taken as the key value. This study was performed on the non-ionised form of the substance, at pH 11.5 and hence the Pow under environmental / physiological conditions is anticipated to be lower due to ionisation at pH values below the pKa (10.2).

Key value for chemical safety assessment

Log Kow (Log Pow):
0.093
at the temperature of:
21 °C

Additional information

A supporting study based on the calculation of the log Pow of the test substance revealed a log Pow value of -0.07 (NOTOX, 2001).

The log Pow of the substance was calculated to be -0.07 based on its structural formula using the Rekker method. This method is mentioned in OECD guideline 117 as valid estimation method. This study is considered reliable with restrictions (K2).