Registration Dossier
Registration Dossier
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EC number: 286-061-6 | CAS number: 85186-76-1
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
- Remarks:
- Validated QSAR model. Calculation of Kow for the component C14 of the Fatty acids C14-18 and C18 unsatd. linear & branched, 2-ethylhexyl esters.
- 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:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Name of test material (as cited in study report): C14 component of Fatty acids, C14-18 and C18-uns
atd., branched and linear, 2-ethylhexyl esters
- Molecular formula (if other than submission substance): C22 H44 O2
- Molecular weight (if other than submission substance): 340.60
- Smiles notation (if other than submission substance): O=C(OCC(CCCC)CC)CCCCCCCCCCCCC
- Analytical purity: not applicable - Key result
- Type:
- log Pow
- Partition coefficient:
- 9.63
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR result, therefore no information available on pH
- 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:
- Calculation of Kow for the component C16 of Fatty acids C14-18 and C18 unsat.d linear & branched, 2ethylhexyl esters
- 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:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Name of test material (as cited in study report): C16 component of Fatty acids, C14-18 and C18-unsatd., branched and linear, 2-ethylhexyl esters
SMILES : O=C(OCC(CCCC)CC)CCCCCCCCCCCCCCC
MOL FOR: C24 H48 O2
MOL WT : 368.65 - Key result
- Type:
- log Pow
- Partition coefficient:
- 10.61
- Temp.:
- 25 °C
- Remarks on result:
- other: : QSAR result, therefore no information available on pH
- 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:
- Calculation of Kow for the component C18 of Fatty acids C14-18 and C18 unsat.d linear & branched, 2ethylhexyl esters
- 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:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Name of test material (as cited in study report): C18 component of Fatty acids, C14-18 and C18-unsatd., branched and linear, 2-ethylhexyl esters
- Molecular formula (if other than submission substance): C26 H52 O2
- Molecular weight (if other than submission substance): 396.70
- Smiles notation (if other than submission substance): O=C(OCC(CCCC)CC)CCCCCCCCCCCCCCCCC
- Analytical purity: not applicable
- Key result
- Type:
- log Pow
- Partition coefficient:
- 11.59
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR result, therefore no information available on pH
- 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:
- Calculation of Kow for the component C18 unsatd. of Fatty acids C14-18 and C18 unsat.d linear & branched, 2ethylhexyl esters
- 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:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Name of test material (as cited in study report): C18 unsatd. component of Fatty acids, C14-18 and C18-unsatd., branched and linear, 2-ethylhexyl esters
- Molecular formula (if other than submission substance): C26 H50 O2
- Molecular weight (if other than submission substance): 394.69
- Smiles notation (if other than submission substance): CCCCC(COC(=O)CCCCCCCC=CCCCCCCCC)CC
- Analytical purity: not applicable - Key result
- Type:
- log Pow
- Partition coefficient:
- 11.38
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR result, therefore no information available on pH
Referenceopen allclose all
For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Description of key information
The Log Kow of the “isostearate 2 -ethylhexyl” is between 9.63 and 11.59 (estimated with the fragment method). The representative value of the logKow is 10.61 calculated for the median chain, Fatty acids C16, 2 -Ethyl-hexyl ester.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 10.61
- at the temperature of:
- 25 °C
Additional information
No studies investigating the log Kow of “Isostearate 2-ethylhexyl (= Fatty acids, C14-18 and C18 unsatd., branched and linear, 2-ethylhexyl esters (CAS 85186-76-1)) are available. Using KOWWIN Program (v1.68), log Kow values of 9.63, 10.61, 11.59 et 11.38 were calculated based on the fragment method for the C14, C16, C18 and C18 unsatd. constituents, respectively. The branched chains were not taken into account because no precise information on these structures are available and moreover they have a very little impact on the log Kow. So it can be considered that the Log Kow of the isostearate 2 -ethylhexyl is between 9.63 and 11.59. The constituents C16 to C18, 2-Ethylhexyl esters are outside the Kow range of the training set. So the results should be taken with caution. The definite values may not be fully reliable, however they indicate a high coefficient of octanol-water, which is also to be expected based on low water solubility (< 0.05 mg/L).
Additionally, the C14 constituent of the category members, which has shorter fatty acid chain fit into the domain of the training set, and the resulting log Kow of 9.63 is reliable and consistent with the log Kow of the other components of “Isosearate 2-ethylhexyl” .
Based on this information, it can be assumed that the coefficient octanol-water of the Isostearate 2-ethylhexyl is high and can be represented by the calculated value of the median chain (C16 fatty acids, 2 ethylhexyl ester) which is reported as log Kow = 10.61.
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