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EC number: 270-616-4 | CAS number: 68459-67-6
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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. - Reason / purpose for cross-reference:
- reference to same study
- 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:
- 11.97
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the overall internal quality check in VEGA v1.1.3 indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.3
2. MODEL (incl. version number)
ALogP 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. - Reason / purpose for cross-reference:
- reference to same study
- 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 v1.1.3
- Model(s) used: ALogP Model version 1.0.0
The model is based on the Ghose-Crippen-Viswanadhan LogP (ALogP) and consists of a regression equation based on the hydrophobicity contribution of 120 atom types as described in: A.K. Ghose and G.M. Crippen, J. Comput. Chem. 1986, 7, 565-577; V.N. Viswanadhan et al., J. Comput. Chem. 1993, 14, 1019-1026; A.K. Ghose, V.N. Viswanadhan, J.J. Wendoloski, J. Phys. Chem. A 1998, 102, 3762-3772. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9,961 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:
- 11.01
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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. - Reason / purpose for cross-reference:
- reference to same study
- 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:
- 4.86
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the overall internal quality check in VEGA v1.1.3 indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.3
2. MODEL (incl. version number)
ALogP 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. - Reason / purpose for cross-reference:
- reference to same study
- 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 v1.1.3
- Model(s) used: ALogP Model version 1.0.0
The model is based on the Ghose-Crippen-Viswanadhan LogP (ALogP) and consists of a regression equation based on the hydrophobicity contribution of 120 atom types as described in: A.K. Ghose and G.M. Crippen, J. Comput. Chem. 1986, 7, 565-577; V.N. Viswanadhan et al., J. Comput. Chem. 1993, 14, 1019-1026; A.K. Ghose, V.N. Viswanadhan, J.J. Wendoloski, J. Phys. Chem. A 1998, 102, 3762-3772. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9,961 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:
- 4.8
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
ARChem SPARC. version 4.6
2. MODEL
Properties - Partition coefficient (Distribution)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
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 information provided in "Any other information of materials and methods 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:
- Calculation based on SPARC version v4.6, "Properties" calculation type
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: Properties - Partition coefficient (Log)
SPARC calculates the liquid-liquid partition constant by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (623 molecules) and for the external validation (698 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 11.37
- Temp.:
- 20 °C
- Remarks on result:
- other: QSAR result, no information on pH available.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
ARChem SPARC. version 4.6
2. MODEL
Properties - Partition coefficient (Distribution)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
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 information provided in "Any other information of materials and methods 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:
- Calculation based on SPARC version v4.6, "Properties" calculation type
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: Properties - Partition coefficient (Log)
SPARC calculates the liquid-liquid partition constant by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (623 molecules) and for the external validation (698 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Partition coefficient:
- 5.22
- Temp.:
- 20 °C
- Remarks on result:
- other: QSAR result, no information on pH available.
Referenceopen allclose all
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
28 |
-CH2- [aliphatic carbon] |
0.4911 |
13.7508 |
Frag |
3 |
-CH [aliphatic carbon] |
0.3614 |
1.0842 |
Frag |
4 |
=CH- or =C< [olefinc carbon] |
0.3836 |
1.5344 |
Frag |
3 |
-OH [hydroxy, aliphatic attach] |
-1.4089 |
-4.2258 |
Frag |
2 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-1.9010 |
Factor |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Const |
|
Equation Constant |
|
0.2290 |
For detailed information on the results please refer to the attached report.
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
15 |
-CH2- [aliphatic carbon] |
0.4911 |
7.3665 |
Frag |
2 |
-CH [aliphatic carbon] |
0.3614 |
0.7228 |
Frag |
2 |
=CH- or =C< [olefinic carbon] |
0.3836 |
0.7672 |
Frag |
3 |
-OH [hydroxy, aliphatic attach] |
-1.4089 |
-4.2258 |
Frag |
1 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-0.9505 |
Factor |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Const |
|
Equation Constant |
|
0.2290 |
For detailed information on the results please refer to the attached report.
QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".
QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".
Description of key information
Log Pow: 4.5 to > 10 (QSAR models: VEGA / ALogP version 1.0.0; EPI Suite / KOWWIN version 1.68, SPARC v4.6)
Key value for chemical safety assessment
Additional information
Overall results
For the two evaluated components of the substance, the Log Pow values as estimated by the VEGA / ALogP, EPI Suite / KOWWIN and SPARC models are reported. When relevant, the two most similar substances identified by VEGA are also included (using their CAS number), together with their similarity degree with the target component, experimental Log Pow values and the predictions obtained by the VEGA models.
Evaluation of |
Molecule / CAS |
Similarity degree |
Experimental Log Pow |
VEGA / ALogP |
EPI Suite / KOWWIN |
SPARC |
Monoester |
Target |
- |
n.a. |
4.8 |
4.86 |
5.22 |
745-65-3 |
0.889 |
3.2 |
3.479 |
3.73 |
- |
|
363-24-6 |
0.858 |
2.82 |
3.034 |
3.52 |
- |
|
|
|
|
|
|
|
|
Diester |
Target |
- |
n.a. |
11.01 |
11.97 |
11.37 |
Discussion
The applicability domain (AD) evaluation performed by the VEGA software suggests that both target molecules may be out of the models’ applicability domain; the main reason relates to the low degree of similarity of the two most similar molecules identified in the models’ dataset.
The applicability domain compliance with the EPI Suite / KOWWIN model has also been checked. On the basis of the molecular weight range and the maximum number of occurrence of the fragments used for the calculation, as defined by the model’s training set, both evaluated molecules follow within the applicability domain of the model.
Finally, the SPARC physical property models have been designed and parameterized to be applicable to any organic chemical structure. The octanol-water partition coefficient model validation, performed on a dataset of 623 non-polar and polar organic molecules, proved that the model can be used to provide reliable estimations. It is however not possible to perform a clear evaluation of the model’s applicability domain.
Based on the Log Pow values (as obtained by the models), the structures and the substance composition, the influence of the monoster component on the Log Pow of the substance is more crucial. A Log Pow of ca. 4.8 can be estimated for this component, supported by the good performance of VEGA/ALogP and EPI Suite/KOWWIN models on the similar substances; a much higher Log Pow (> 10) can be estimated for the diester.
Conclusion
Considering the results obtained for the target components and, when available, the similar substances, a Log Pow range from 4.5 to >10 can be considered as a reasonable estimation for the whole substance.
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.
