Registration Dossier
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EC number: 700-255-4 | CAS number: 31775-89-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- between 07 January 2009 and 17 April 2009.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Date of inspection: 19th August 2008 Date of signature: 4th March 2009
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.99
- Temp.:
- 40 °C
- pH:
- ca. 7
- Remarks on result:
- other: Temp. 40 °C is given as column temperature.
- Key result
- Type:
- Pow
- Partition coefficient:
- 9 660
- Temp.:
- 40 °C
- pH:
- ca. 7
- Remarks on result:
- other: Temp. 40 °C is given as column temperature.
- Details on results:
- Component B- PEMB
Mean log10 Pow: 3.99
Partition coefficient: 9.66 x 10^3
Component A - PE3MB
Mean log10 Pow 2.10
Partition coefficient: 125 - Conclusions:
- The partition coefficient of the test material has been determined and is shown in the following table:
Component Partition Coefficient Log10 Pow
A (minor) 125 2.10
B (main) 9.66 x 103 3.99 - Executive summary:
Partition Coefficient:
The partition coefficient of the test material has been determined using the HPLC method, Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. The results are shown in the following table:
Component
Partition Coefficient
Log10Pow
A (minor)
125
2.10
B (main)
9.66 x 103
3.99
Reference
Preliminary estimate
Approximate solubility in n-octanol: <1.11 x 10-2 g/l
Approximate solubility in water: <1.38 x 10-3 g/l
Insoluble in both n-octanol and water at the level of test material weighed. It was not possible to estimate the partition coefficient from the data available.
Definitive test:
Calibration
The retention times of the dead-time and the retention times, capacity factors (k) and log10Pow values for the reference standards are shown in the following tables:
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
2.323 |
2.324 |
2.324 |
Standard |
Retention Time (mins) |
Mean Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Pow |
|
Injection 1 |
Injection 2 |
|||||
2-Butanone |
3.051 |
3.052 |
3.052 |
0.313 |
-0.504 |
0.3 |
Benzene |
4.661 |
4.663 |
4.662 |
1.006 |
2.80 x 10-3 |
2.1 |
Toluene |
5.657 |
5.660 |
5.659 |
1.435 |
0.157 |
2.7 |
Naphthalene |
6.381 |
6.385 |
6.383 |
1.747 |
0.242 |
3.6 |
Phenanthrene |
9.394 |
9.400 |
9.397 |
3.044 |
0.483 |
4.5 |
Triphenylamine |
16.854 |
16.854 |
16.854 |
6.254 |
0.796 |
5.7 |
Partition coefficient of sample
The retention times, capacity factors and log10Pow values determined for the sample are shown in the following tables:
Component A (PE3MB):
Injection |
Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Pow |
1 |
4.402 |
0.895 |
-4.84 x 10-2 |
2.09 |
2 |
4.408 |
0.897 |
-4.71 x 10-2 |
2.10 |
Mean log10Pow: 2.10
Partition coefficient: 125
Component B (PEMB)
Injection |
Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Pow |
1 |
8.024 |
2.453 |
0.390 |
3.99 |
2 |
8.018 |
2.451 |
0.389 |
3.98 |
Mean log10Pow: 3.99
Partition coefficient: 9.66 x 103
Description of key information
The partition coefficient of the substance was determined as 3.99 (main constituent) according to OECD Guideline 117 (HPLC method).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.99
- at the temperature of:
- 20 °C
Additional information
pKa values for the main and minor constituent of the substance were calculated to be greater than 9, therefore, testing was performed at approximately pH 7 to obtain the test material constituents in their non-ionised forms.
The partition coefficient of the minor constituent was determined to be 125 (Log Pow: 2.10) at the same time and under the same conditions as the main constituent.
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