Registration Dossier
Registration Dossier
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EC number: 952-655-5 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
KOWWIN v1.68
2. MODEL (incl. version number)
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Main constituent of substance:
- Dodecyl oleate, CAS No. 22393-85-7: O=C(OCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For details please refer to Section "Any other information on material and methods incl. tables"
5. APPLICABILITY DOMAIN
For details please refer to Section "Any other information on material and methods incl. tables"
6. ADEQUACY OF THE RESULT
For details please refer to Section "Any other information on material and methods incl. tables" - Qualifier:
- according to guideline
- Guideline:
- other: QSAR estimation
- Version / remarks:
- KOWWIN v 1.68
- Deviations:
- no
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 14.4
- Temp.:
- 25 °C
- pH:
- > 5 - < 8
- Remarks on result:
- other: QSAR result; pH and temperature are not reported
- Details on results:
- QSAR result; pH and temperature are not reported.
- Conclusions:
- QSAR prediction (KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA) resulted in a log Pow of 14.4 (Tetradecyl oleate (CAS No. 22393-85-7), a main constituent of the registration substance).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
KOWWIN v1.68
2. MODEL (incl. version number)
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Main constituent of substance:
- Dodecyl oleate, CAS No. 36078-10-1: O=C(OCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For details please refer to Section "Any other information on material and methods incl. tables"
5. APPLICABILITY DOMAIN
For details please refer to Section "Any other information on material and methods incl. tables"
6. ADEQUACY OF THE RESULT
For details please refer to Section "Any other information on material and methods incl. tables" - Qualifier:
- according to guideline
- Guideline:
- other: QSAR estimation
- Version / remarks:
- KOWWIN v 1.68
- Deviations:
- no
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 13.4
- Temp.:
- 25 °C
- pH:
- > 5 - < 8
- Remarks on result:
- other: QSAR result; pH and temperature are not reported
- Conclusions:
- QSAR prediction (KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA) resulted in a log Pow of 13.42 (Dodecyl oleate (CAS No. 36078-10-1), a main constituent of the registration substance).
Referenceopen allclose all
QSAR result; pH and temperature are not reported.
Description of key information
Main Constituents of Cocoyl olivate, C18 unsaturated, C12 -14 (even numbered) alkyl esters are:
- Dodecyl oleate; CAS No. 36078-10-1, log Pow: 13.4
- and Tetradecyl oleate; CAS No. 22393-85-7, log Pow: 14.4
Based on the available QSAR prediction data derived for the main constituents the log Pow is considered to be > 13.4
Key value for chemical safety assessment
Additional information
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.
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