Registration Dossier
Registration Dossier
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EC number: 924-751-7 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2022
- Reliability:
- 4 (not assignable)
- Justification for type of information:
- The substance consists mainly of four fatty acids oxidized by ozone:
• Palmitic acid (saturated): 5%
• Stearic acid (saturated): 6%
• Oleic acid (monounsaturated ω-9): 30%
• Linoleic acid (polyunsaturated ω-6): 59%
Based on this composition, the (Q)SAR results of the above-mentioned fatty acids are presented.
The model is based on the Atom/Fragment Contribution (AFC) method from the work of Meylan and Howard (Meylan, W.M. and P.H. Howard, Atom/fragment contribution method for estimating octanolwater 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 logP 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 9,961 compounds.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 022
- Report date:
- 2022
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The model is based on the Atom/Fragment Contribution (AFC) method from the work of Meylan and Howard (Meylan, W.M. and P.H. Howard, Atom/fragment contribution method for estimating octanolwater 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 logP 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 9,961 compounds.
Test material
- Reference substance name:
- sunflower oil (Helianthus annuus L.), reaction products with ozone
- EC Number:
- 924-751-7
- IUPAC Name:
- sunflower oil (Helianthus annuus L.), reaction products with ozone
Constituent 1
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 7.51
- Remarks on result:
- other: LogP model (Meylan/Kowwin) 1.1.4 (linoleic acid)
- Type:
- log Pow
- Partition coefficient:
- 7.73
- Remarks on result:
- other: LogP model (Meylan/Kowwin) 1.1.4 (oleic acid)
- Type:
- log Pow
- Partition coefficient:
- 6.96
- Remarks on result:
- other: LogP model (Meylan/Kowwin) 1.1.4 (palmitic acid)
- Type:
- log Pow
- Partition coefficient:
- 7.94
- Remarks on result:
- other: LogP model (Meylan/Kowwin) 1.1.4 (stearic acid)
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.
