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EC number: 203-871-7 | CAS number: 111-45-5
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:
- from 2020-11-02 to 2020-11-04
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- mass spectrometry
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.12
- Temp.:
- 20 °C
- pH:
- >= 7.71 - <= 8.6
- Remarks on result:
- other: Data not available yet.
- Conclusions:
- The mean log Pow was determined to be -0.12 at 20 °C.
- Executive summary:
A study was conducted in accordance with OECD TG 107, Regulation (EU) No. 440/2008, Method A.8 and OPPTS 830.7570 in order to determine the partition coefficient of the test substance using the flask method. Three experiments were carried out applying different solvent ratios, 1:1, 1:2 and 2:1. The concentration was measured in both phases by a validated GC-MS method. The pH in the water phase was between 7.71 to 8.6. The mean log Pow was determined to be -0.12 at 20 °C.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: O(CCO)CC=C
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.061
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item was calculated to be -0.0609 at 25 °C. The substance is within the applicability domain of the model. Thus the estimation is considered to be accurate.
- Executive summary:
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be -0.0609 at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Referenceopen allclose all
Ratio of solvents | Measured concentration in | Measured concentration in | pH |
| |||||||
1:2 | 261.2 | 346.8 | 8.60 |
| |||||||
253.7 | 348.3 | 8.60 |
| ||||||||
268.4 | 345.5 | 8.55 |
| ||||||||
Mean | 261.1 | 346.8 | 8.58 |
| |||||||
Ratio of solvents | Measured concentration in | Measured concentration in | pH |
| |||||||
2:1 | 283.9 | 380.3 | 7.88 |
| |||||||
278.8 | 384.8 | 7.81 |
| ||||||||
285.9 | 392.3 | 7.71 |
| ||||||||
Mean | 282.8 | 385.8 | 7.80 |
| |||||||
Ratio of solvents | Partition coefficient | Log Partition coefficient |
| ||||||||
Pow | Log Pow |
| |||||||||
1:1 | 0.8 | -0.12 |
| ||||||||
1:2 | 0.8 | -0.12 |
| ||||||||
2:1 | 0.7 | -0.13 |
| ||||||||
Mean all | 0.8 | -0.12 |
| ||||||||
Conf. int. (95 %) | 0.016 | 0.009 |
| ||||||||
Experimental Database Structure Match:
Name : ETHANOL, 2-(2-PROPENYLOXY)-
CAS Num : 000111-45-5
Exp Log P: -0.10
Exp Ref : TANII,H ET AL. (1992)
SMILES : O(CCO)CC=C
CHEM : Ethanol, 2-(2-propenyloxy)-
MOL FOR: C5 H10 O2
MOL WT : 102.13
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH2- [aliphatic carbon] |
0.4911 |
1.4733 |
Frag |
1 |
=CH2 [olefinic carbon] |
0.5184 |
0.5184 |
Frag |
1 |
=CH- or =C< [olefinc carbon] |
0.3836 |
0.3836 |
Frag |
1 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-1.4086 |
Frag |
1 |
-O- [oxygen, aliphatic attach] |
-1.2566 |
-1.2566 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = -0.0609
Description of key information
The mean log Pow was determined to be -0.12 at 20 °C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.12
- at the temperature of:
- 20 °C
Additional information
A study was conducted in accordance with OECD TG 107, Regulation (EU) No. 440/2008, Method A.8 and OPPTS 830.7570 in order to determine the partition coefficient of the test substance using the flask method. Three experiments were carried out applying different solvent ratios, 1:1, 1:2 and 2:1. The concentration was measured in both phases by a validated GC-MS method. The pH in the water phase was between 7.71 to 8.6. The mean log Pow was determined to be -0.12 at 20 °C.
This value is in good accordance with the value estimated with KOWWIN v1.68. The calculated log Pow is -0.0609 at 25 °C.
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