Registration Dossier
Registration Dossier
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EC number: 701-329-9 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- 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.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs
- 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
Test material
- Reference substance name:
- Carboxylic acids, di-, C4-11
- EC Number:
- 273-084-1
- EC Name:
- Carboxylic acids, di-, C4-11
- Cas Number:
- 68937-72-4
- Molecular formula:
- C4di: C4H6O4 C5di: C5H8O4 C6di: C6H10O4 C7di: C7H12O4 C8di: C8H14O4 C9di: C9H16O4 C10di: C10H18O4 C11di: C11H20O4
- IUPAC Name:
- Carboxylic acids, di-, C4-11
Constituent 1
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- -0.75
- Remarks on result:
- other: C4 di; temperature and pH not available (QSAR)
- Type:
- log Pow
- Partition coefficient:
- -0.26
- Remarks on result:
- other: C5 di; temperature and pH not available (QSAR)
- Type:
- log Pow
- Partition coefficient:
- 0.23
- Remarks on result:
- other: C6 di; temperature and pH not available (QSAR)
- Type:
- log Pow
- Partition coefficient:
- 0.72
- Remarks on result:
- other: C7 di; temperature and pH not available (QSAR)
- Type:
- log Pow
- Partition coefficient:
- 1.21
- Remarks on result:
- other: C8 di; temperature and pH not available (QSAR)
- Type:
- log Pow
- Partition coefficient:
- 1.7
- Remarks on result:
- other: C9 di; temperature and pH not available (QSAR)
- Type:
- log Pow
- Partition coefficient:
- 2.19
- Remarks on result:
- other: C10 di; temperature and pH not available (QSAR)
- Type:
- log Pow
- Partition coefficient:
- 2.68
- Remarks on result:
- other: C11 di; temperature and pH not available (QSAR)
Any other information on results incl. tables
The partition coefficient (log Pow) for C4-C11 Dicarboxylic Acids ranges from -0.75 to 2.68.
Applicant's summary and conclusion
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.
