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EC number: 939-592-9 | CAS number: 67254-71-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- mixture rules calculation
- Adequacy of study:
- supporting study
- Study period:
- 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Calculation from experimentally derived Koc data using an equation form the 2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3
- Qualifier:
- according to guideline
- Guideline:
- other: 2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3, p. 26
- Principles of method if other than guideline:
- Log Kow was calculated using an equation derived from experimentally determined Koc values for analogue structures using the 2003 TGD equation for predominantly hydrophobic substances.
- GLP compliance:
- no
- Type of method:
- other: calculation from log Koc values
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.9
- Remarks on result:
- other: weight-averaged value
- Details on results:
- Weight-averaged log Koc of the whole substance based on normalized composition: 3.26.
This value was used in the rearranged TDG equation mentioned above resulting in a log Pow value of 3.90. - Endpoint:
- partition coefficient
- Type of information:
- mixture rules calculation
- Adequacy of study:
- supporting study
- Study period:
- 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR prediction (KOWWIN v1.68)
- Principles of method if other than guideline:
- The calculations were performed for the linear free alcohols and ethoxylated alcohols (AE) with ethoxylation degree of 1 and 3, respectively, using KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
In order to derive a single value for risk assessment, the various calculated Log Pow values were weight-averaged using normalized values for composition (free alcohols, C10 AE and C12 AE). - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.54
- Remarks on result:
- other: weight-averaged value
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 12 June-5 July 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- GLP compliance:
- no
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- Pow
- Partition coefficient:
- 1 368
- Temp.:
- 25 °C
- Remarks on result:
- other: pH of water phase after 46 h of stirring: ca 6
- Type:
- log Pow
- Partition coefficient:
- 3.14
- Temp.:
- 25 °C
- Remarks on result:
- other: pH of water phase after 46 h of stirring: ca 6
- Details on results:
- The pH of the three water phases after 46 h of stirring was ca. 6 (6.05, 6.03 and 5.98).
Referenceopen allclose all
QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Individual calculated values for log Pow (taken from the EPIsuite v 4.10 report, 2012)
|
KOWWIN log Pow calc. |
Alcohol, C10 |
3.79 |
Alcohol, C12 |
4.77 |
Alcohol ethoxylate, C10, 1 EO |
3.51 |
Alcohol ethoxylate, C12, 1 EO |
4.5 |
Alcohol ethoxylate, C10, 3 EO |
2.96 |
Alcohol ethoxylate, C12, 3 EO |
3.95 |
Mean calculated values for log Pow for each ‘sub’-group
|
Mean log Pow calc. |
Free alcohols (avg of C10 and C12) |
4.28 |
C10-EO (avg of 1EO and 3EO) |
3.24 |
C12-EO (avg of 1EO and 3EO) |
4.23 |
Result:
Weight-averaged log Pow of the whole substance based on normalized composition: 3.54
The concentration of the test item in the water and 1 -octanol phase was determined after 40, 42, 44 and 46 hours, ensuring that an equilibrium concentration was established in both phases. At each test time, the three different test solutions were analyzed.
The reported results refer to the mean concentrations determined in the three test solutions after 40, 42, 44 and 46 hours:
Test solution |
Test item in octanol phase (mg/g) |
Test item in aqueous phase (mg/g) |
Pow |
Average Pow |
Log Pow |
Average log Pow |
1 |
32.23 |
0.0243 |
1327.9 |
1368 |
3.12 |
3.14 |
2 |
32.90 |
0.0234 |
1403.8 |
3.15 |
||
3 |
32.62 |
0.0238 |
1372.2 |
3.14 |
The mass balance of substance was checked by comparing the initially weighed sample with the measured concnetrations in the octanol and water phases. The following recovery values are reported:
test solution 1: 97.7%
test solution 2: 100.1%
test solution 3: 98.6%
The following partition coefficient of the test item was determined according to OECD Guideline for the Testing of Chemicals No. 123 (Slow-Stirring method):
Pow = 1368 (RSD 2.8%)
Log Pow = 3.14 (RSD 0.49%)
Description of key information
log Pow - experimental value (slow-stirring method - OECD 123): 3.14
supporting values:
log Pow - calculated using EPIsuite v 4.10 (weight-averaged value): 3.54
log Pow - calculated from weight-averaged log Koc value: 3.90
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.14
- at the temperature of:
- 25 °C
Additional information
The key value for chemical safety assessment is derived from the experimentally determined log Pow value (slow-stirring method - OECD 123). In addition, the log Pow values were calculated as supporting. Two types of calculations were applied:
1. based on weight-averaged log Koc values using the TGD equation for predominantly hydrophobic substances: log Koc = 0.81 log Pow + 0.10 thus log Pow = (log Koc – 0.10)/0.81) (2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3 (pp 24 – 27)
2. based on EPIsuite v 4.10, KOWWIN v 1.68 log Pow values for (possible) individual constituents of the substance; a weighting based on normalized composition was applied to derive a log Pow value for the whole substance.
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