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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
August 2018
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
Justification for type of information:
1. SOFTWARE

EPI suite 4.1, US EPA. 2011: Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
WSKOW v1.42
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

CC(O)C(=O)OC(C)C(=O)OC(CCCCCCCCCCC)CCCCCCCC
CCCCCCCCCCCCC(CCCCCCC)OC(=O)C(C)O
CCCCCCCCCCCCC(O)CCCCCCC


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Software and Model described in "Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals, ECHA, 2008"

5. APPLICABILITY DOMAIN
Software and Model described in "Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals, ECHA, 2008"

6. ADEQUACY OF THE RESULT
Water solubility values are derived for the three components of this multi-constituent substance.
The results indicate a range of possible water solubility for the substance.
Qualifier:
no guideline followed
Principles of method if other than guideline:
The partition coefficients of the three components of Salacos 13 are calculated using the well established software epiweb 4.1
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
theoretical calculation, only molecular formula/SMILES-codes of constituents used:
Component 1: 2-Octyldodecan-1-ol, CCCCCCCCCCCCC(O)CCCCCCC
Component 2: 2-Octyldodecyl 2-hydroxypropanoate, CCCCCCCCCCCCC(CCCCCCC)OC(=O)C(C)O
Component 3: 2-Octyldodecyl 2-[(2-hydroxypropanoyl)oxy]propanoate, CC(O)C(=O)OC(C)C(=O)OC(CCCCCCCCCCC)CCCCCCCC
Analytical method:
other: none, calculation
Key result
Type:
log Pow
Partition coefficient:
8.63
Temp.:
25 °C
Remarks on result:
other: Component 1: 2-Octyldodecan-1-ol
Key result
Type:
log Pow
Partition coefficient:
8.58
Temp.:
25 °C
Remarks on result:
other: Component 2: 2-Octyldodecyl 2-hydroxypropanoate
Key result
Type:
log Pow
Partition coefficient:
8.54
Temp.:
25 °C
Remarks on result:
other: Component 3: 2-Octyldodecyl 2-[(2-hydroxypropanoyl)oxy]propanoate
Details on results:
Temperature is derived from calculation of water solubility using the same program.
Conclusions:
The log POW of Salacos 13 should be estimated as a range of 8.54 – 8.63 based on the calculated properties of the components.

Description of key information

Based on calculations/QSAR, The log POWof Salacos 13 should be estimated as a range of 8.54 – 8.63 based on the calculated properties of the components. For chemical safety assessment, a the lower value of this range should be used.

Key value for chemical safety assessment

Log Kow (Log Pow):
8.54
at the temperature of:
25 °C

Additional information