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EC number: 212-736-1 | CAS number: 865-33-8
Physical & Chemical properties
Partition coefficient
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Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance decomposes
- the study does not need to be conducted because the substance reacts violently during the performance of the test
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -0.63
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- 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:
- 1. SOFTWARE
VEGA version 1.1.5
2. MODEL (incl. version number)
Meylan/Kowwin v. 1.1.4
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: VEGA v1.1.5
- Model(s) used: Meylan/Kowwin LogP Model version 1.1.4
The model is based on the Atom/Fragment Contribution (AFC) method from the work of Meylan and Howard (W.M. Meylan and P.H. Howard, Atom/fragment contribution method for estimating octanol-water partition coefficients, 1995, J. Pharm. Sci. 84: 83-92.), as implemented in the EPI Suite KOWWIN module (http://www.epa.gov/oppt/exposure/pubs/episuite.htm). The calculated model has a lower bound of -5.0 log units (all predictions lower than this value are set to -5.0). A dataset of compounds with experimental log Pow values has been built starting from the original dataset provided in EPI suite. The set has been processed and cleared from compounds that were replicated or that had problems with the provided molecule structure. The final dataset has 9961 compounds.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -0.63
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- 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:
- 1. SOFTWARE
VEGA version 1.1.5
2. MODEL (incl. version number)
MLogP Model v. 1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: VEGA v1.1.5
- Model(s) used: MLogP Model version 1.0.0
The model is based on the the Moriguchi LogP (MLogP) and consists of a regression equation based on 13 structural parameters as described in: I. Moriguchi, S. Hirono, Q. Liu, I. Nakagome, and Y. Matsushita, Chem. Pharm. Bull. 1992, 40, 127-130; I. Moriguchi, S. Hirono, I. Nakagome, H. Hirano, Chem. Pharm. Bull. 1994, 42, 976-978. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9961 compounds) has been considered, setting all molecules as belonging to the test set.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -0.81
- Remarks on result:
- other: QSAR result, no information on temperature and pH
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Guideline:
- other: unknown
- Principles of method if other than guideline:
- Method: unknown
- GLP compliance:
- no
- Type of method:
- other: unknown
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -0.77
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Study period:
- 2009
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Justification for type of information:
- QSAR prediction
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- The QSAR method estimates the Log n-octanol/water partition coefficient (Log Pow) of organic chemicals in the undissociated and the dissociated
form in dependence on the pH value using a molecule fragment contribution method.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- other: QSAR
- Analytical method:
- other: QSAR
- Type:
- log Pow
- Partition coefficient:
- -0.72
- Temp.:
- 25 °C
- pH:
- < 13
- Type:
- log Pow
- Partition coefficient:
- -0.75
- Temp.:
- 25 °C
- pH:
- 14
- Details on results:
- Potassium methanolate dissociates in water and the methanolate anion reacts according to: CH3O(-) + H20 <---> CH3OH + OH(-). Therefore the partition coefficient equals the one of methanole. The partition coefficient drops in the high pH range as conseqence of the fact, that the anion is more soluble in water than the undissociated methanole.
Referenceopen allclose all
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 |
Frag | 1 | -OH [hydroxy, aliphatic attach] | -1.4086 | -1.4086 |
Const |
| Equation Constant |
| 0.2290 |
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
Description of key information
The study does not need to be conducted, as the substance reacts violently with water releasing methanol. Potassium methanolate dissociates in water and the methanolate anion reacts according to: CH3O(-) + H20 <---> CH3OH + OH(-). Therefore, the log pow of potassium methanolate equals log pow of methanol.
QSAR calculations estimate the methanol log pow between -0.63 and -0.81. These estimations are in agreement with a literature value (Hansch C. et al. 1995) for log pow of methanol.
Key value for chemical safety assessment
Additional information
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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.
