Registration Dossier
Registration Dossier
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EC number: 203-871-7 | CAS number: 111-45-5
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2020-11-02
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- yes
- Remarks:
- No saturated solution could be prepared. For the determination of water solubility, a miscibility (homogeneity) test was performed. This process deviates from the guideline but is considered scientifically valid.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Deviations:
- yes
- Remarks:
- No saturated solution could be prepared. For the determination of water solubility, a miscibility (homogeneity) test was performed. This process deviates from the guideline but is considered scientifically valid.
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7840 (Water Solubility)
- Deviations:
- yes
- Remarks:
- No saturated solution could be prepared. For the determination of water solubility, a miscibility (homogeneity) test was performed. This process deviates from the guideline but is considered scientifically valid.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: Miscibility test
- Key result
- pH:
- >= 7 - <= 8.58
- Remarks on result:
- completely miscible
- Conclusions:
- The test item is completely miscible with water.
- Executive summary:
A study was conducted according to OECD 105, Regulation (EU) No. 440/2008, Method A.6 and OPPTS 830.7840 to determine the water solubility of the test item. Because no saturated solution could be prepared, a miscibility test was performed. The test item forms a homogeneous mixture with water in test item : water ratios of 1 : 9, 9 : 1 and 1 : 1. In conclusion the test item is completely miscible with water.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2020-02-04
- 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:
- Calculation using WSKOWWIN v1.42 as part of EPISUITE
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Specific details on test material used for the study:
- SMILES: O(CCO)CC=C
- Key result
- Water solubility:
- 454 000 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model. The calculation based on the uncharged molecule.
- Conclusions:
- Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 4.54e5 at 25 °C. Hence, the substance is considered as fully miscible with water. The substance is within the applicability domain of the model.
- Executive summary:
The water solubility was calculated using WSKOWWIN v1.42 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 4.54x105 at 25 °C (EPI Suite, 2014). Hence, the substance is considered as fully miscible with water.
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 jsutification 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
Test Item (mL) | Water (mL) | Observation | pH value |
1.0 | 9.0 | clear, homogeneous single-phase liquid | 8.40 |
1.0 | 9.0 | clear, homogeneous single-phase liquid | 8.58 |
1.0 | 9.0 | clear, homogeneous single-phase liquid | 8.21 |
1.0 | 1.0 | clear, homogeneous single-phase liquid | 8.10 |
1.0 | 1.0 | clear, homogeneous single-phase liquid | 8.52 |
1.0 | 1.0 | clear, homogeneous single-phase liquid | 8.53 |
4.5 | 0.5 | clear, homogeneous single-phase liquid | 7.17 |
4.5 | 0.5 | clear, homogeneous single-phase liquid | 7.00 |
4.5 | 0.5 | clear, homogeneous single-phase liquid | 7.13 |
Description of key information
The test item is completely miscible with water.
Key value for chemical safety assessment
- Water solubility:
- 454 000 mg/L
- at the temperature of:
- 25 °C
Additional information
An experimental study was conducted according to OECD 105, Regulation (EU) No. 440/2008, Method A.6 and OPPTS 830.7840 to determine the water solubility of the test item. Because no saturated solution could be prepared, a miscibility test was performed. The test item forms a homogeneous mixture with water in test item : water ratios of 1 : 9, 9 : 1 and 1 : 1. In conclusion the test item is completely miscible with water.
Additionally, the water solubility of the test item was calculated using WSKOW v1.42 to be 4.54x10^5 mg/L. This value is used as key value for chemical safety assessment.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
