Registration Dossier
Registration Dossier
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EC number: 953-046-7 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2020-12-01
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- - Principle of test:
QSAR calculation for each of the constituents
- Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.00. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- For further details please see under "Any other information on materials and methods incl. tables". - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Octanoic acid, monoester with 1,2-propanediol
- EC Number:
- 953-046-7
- Cas Number:
- 31565-12-5
- Molecular formula:
- not applicable to MCS
- IUPAC Name:
- Octanoic acid, monoester with 1,2-propanediol
- Test material form:
- liquid: viscous
Constituent 1
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 2.76
- Remarks on result:
- other: CAS_154747-99-6
- Remarks:
- CCCCCCCC(=O)OC(C)CO
- Type:
- log Pow
- Partition coefficient:
- 2.76
- Remarks on result:
- other: CAS_23794-30-1
- Remarks:
- CCCCCCCC(=O)OCC(C)O
- Type:
- log Pow
- Partition coefficient:
- 6.72
- Remarks on result:
- other: CAS_7384-98-7
- Remarks:
- CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC
- Details on results:
- For the MCS PGMC it can be concluded:
- the component 3, a diester, with a calculated value of 6.72, represents 21% of the overall Log kow
- the components 1 and 2, the monoesters, with each a calculated log kow value of 2.76 represents 77% of the overall log kow.
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.
