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EC number: 500-446-0 | CAS number: 160901-09-7 1 - 2.5 moles ethoxylated
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
- Deviations:
- not applicable
- 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:
- 3.75
- Remarks on result:
- other: weight-averaged value
- Details on results:
- Weight-averaged log Koc of the whole substance based on normalized composition: 3.14.
This value was used in the rearranged TDG equation mentioned above resulting in a log Pow value of 3.75. - 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
- 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, C9 AE, C10 AE and C11 AE). - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.42
- Remarks on result:
- other: weight-averaged value
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- Estimation by calculation (based on structure) according to Lyman et al. 1990; KOWWIN v1.68
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.49 - 4.8
- Remarks on result:
- other: estimation based on structure
- Type:
- log Pow
- Partition coefficient:
- 3.3 - 3.73
- Remarks on result:
- other: KOWWIN v1.68
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 15-24 Jan 2020
- 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:
- log Pow
- Partition coefficient:
- 2.72
- Temp.:
- 25 °C
- pH:
- >= 5.53 - <= 5.56
Referenceopen allclose all
Results
Table 1. Log Kocderived from QSAR
Structure |
SMILES |
Koc |
Log Koc |
Alcohol, C9 |
CCCCCCCCCO |
504 |
2.7 |
Alcohol, C10 |
CCCCCCCCCCO |
1057 |
3 |
Alcohol, C11 |
CCCCCCCCCCCO |
2218 |
3.3 |
Alcohol ethoxylates, C9, 1 EO |
OCCOCCCCCCCCC |
561 |
2.7 |
Alcohol ethoxylates, C10, 1 EO |
OCCOCCCCCCCCCC |
1178 |
3.1 |
Alcohol ethoxylates, C11, 1 EO |
OCCOCCCCCCCCCCC |
2472 |
3.4 |
Alcohol ethoxylates, C9, 3 EO |
OCCOCCOCCOCCCCCCCCC |
697 |
2.8 |
Alcohol ethoxylates, C10, 3 EO |
OCCOCCOCCOCCCCCCCCCC |
1462 |
3.2 |
Alcohol ethoxylates, C11, 3 EO |
OCCOCCOCCOCCCCCCCCCCC |
3069 |
3.5 |
Table 2. Mean calculated and weight-averaged values for Log Koc
|
Mean Log Koccalc. |
Weight-averaged Log Koc(for the whole substance) |
Free alcohols (avg of C9, C10 and C11) |
3.00 |
3.14 |
C9-EO (avg of 1EO and 3EO) |
2.75 |
|
C10-EO (avg of 1EO and 3EO) |
3.15 |
|
C11-EO (avg of 1EO and 3EO) |
3.45 |
Using the rearranged TGD equation Log Pow= (Log Koc– 0.10)/0.81 results in a Log Powof 3.75 for substance Alcohols C9-11, ethoxylated, < 2.5 EO.
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)
structure |
SMILES notation used in calculation |
EPI log Pow calc. |
Alcohol, C9 |
CCCCCCCCCO |
3.3 |
Alcohol, C10 |
CCCCCCCCCCO |
3.79 |
Alcohol, C11 |
CCCCCCCCCCCO |
4.28 |
Alcohol ethoxylates, C9, 1 EO |
OCCOCCCCCCCCC |
3.02 |
Alcohol ethoxylates, C10, 1 EO |
OCCOCCCCCCCCCC |
3.51 |
Alcohol ethoxylates, C11, 1 EO |
OCCOCCCCCCCCCCC |
4 |
Alcohol ethoxylates, C9, 3 EO |
OCCOCCOCCOCCCCCCCCC |
2.47 |
Alcohol ethoxylates, C10, 3 EO |
OCCOCCOCCOCCCCCCCCCC |
2.96 |
Alcohol ethoxylates, C11, 3 EO |
OCCOCCOCCOCCCCCCCCCCC |
3.46 |
Mean calculated values for log Pow for each ‘sub’-group
|
Mean log Pow calc. |
Free alcohols (avg of C9, C10 and C11) |
3.79 |
C9-EO (avg of 1EO and 3EO) |
2.745 |
C10-EO (avg of 1EO and 3EO) |
3.235 |
C11-EO (avg of 1EO and 3EO) |
3.73 |
Result:
Weight-averaged log Pow of the whole substance based on normalized composition: 3.42
The concentration of the test item in the aqueous and 1 -octanol phase was determined after 118, 120, 122 and 124 hours, ensuring that an equilibrium concentration was established in both phases. At each test time, three different test solutions were analysed. The results are given in the table:
Time (h) |
Octanol phases, test mixture (mg/g) |
Aqueous phases, test mixture (mg/g) |
||||
1 |
2 |
3 |
1 |
2 |
3 |
|
118 |
23.66 |
23.59 |
23.42 |
0.04450 |
0.04492 |
0.04522 |
120 |
23.20 |
23.58 |
29.50 |
0.04408 |
0.04452 |
0.04477 |
122 |
23.35 |
23.14 |
30.06 |
0.04467 |
0.04417 |
0.04538 |
124 |
23.43 |
23.30 |
29.93 |
0.04406 |
0.04444 |
0.04508 |
For each time interval the Pow and log Pow values are calculated for each test mixture. The results are summarized in the table:
Time (h) |
Calculated Pow values, test mixture (mg/g) |
Calculated log Pow values, test mixture (mg/g) |
||||
1 |
2 |
3 |
1 |
2 |
3 |
|
118 |
531.7 |
525.2 |
517.9 |
2.726 |
2.720 |
2.714 |
120 |
526.3 |
529.6 |
515.5 |
2.721 |
2.724 |
2.712 |
122 |
522.7 |
523.9 |
502.2 |
2.718 |
2.719 |
2.701 |
124 |
531.8 |
524.3 |
507.1 |
2.726 |
2.720 |
2.705 |
pH values of aqueous phases were 5.54, 5.56 and 5.53, for mixtures 1, 2 and 3, respectively.
Description of key information
log Pow - 2.72 (slow-stirring method, OECD 123)
Supporting studies:
log Pow – calculation based on structure and fragments (Lyman et al. and
KOWWIN v1.68): 3.30 -4.80 (avg = 4.05)
log Pow - calculated from weight-averaged log Koc value: 3.75
log Pow - calculated using KOWWIN v1.68 (weight-averaged value): 3.42
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.72
- at the temperature of:
- 25 °C
Additional information
The key value for chemical safety assessment is obtained from the recent slow-stirring study (OECD 123).
In addition, the following types of supporting calculations were applied:
1. a combination of calculations according to Lyman et al. (1990) and KOWWIN v1.68 (structures considered not further specified); the average of the overall range (log Pow 3.30 – 4.80), i.e. log Pow 4.05, was used in the calculation to derive the key value
2. 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)
3. 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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