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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
April 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
OECD QSAR Toolbox 4.0

2. MODEL (incl. version number)
KOWWIN Program (v1.68)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC(C)CC(C)CC(C)CCOCCOCCOCCOCCOCCOCCOP(=O)(O[K])OCCC(C)CC(C)C
CCCC(C)CC(C)CC(C)CCOCCOCCOCCOCCOCCOCCOP(=O)(O[K])OCCOCCOCCOCCOCCOCCOCCC(C)CC(C)CC(C)CC
CCC(C)CC(C)CC(C)CCOCCOCCOCCOCCOCCOCCOP(=O)(O[K])O[K]
CCC(C)CC(C)CC(C)CCOCCOCCOCCOCCOCCOCCOP(O)(=O)O[K]
CC(C)CC(C)CCOP(=O)(O[K])OCCC(C)CC(C)C
CC(C)CC(C)CCOP(=O)(O[K])O[K]
CC(C)CC(C)CCOP(O)(=O)O[K]

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
QSAR Model provided by the OECD

5. APPLICABILITY DOMAIN
EPIWIN modeling

6. ADEQUACY OF THE RESULT
As the substance is UVCB consisting on many various components, one of the components showing most conservative value of log Kow was used.
Qualifier:
no guideline available
Principles of method if other than guideline:
QSAR calculation using EPIWIN
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Calculation based on values for particular components.
Key result
Type:
log Pow
Partition coefficient:
ca. 3.71
Temp.:
25 °C
Remarks on result:
other: QSAR calculation (EPIWIN)
Remarks:
most conservative value for CCCC(C)CC(C)CC(C)CCOCCOCCOCCOCCOCCOCCOP(=O)(O[K])OCCOCCOCCOCCOCCOCCOCCC(C)CC(C)CC(C)CC
Type:
log Pow
Partition coefficient:
3.47
Temp.:
25 °C
Remarks on result:
other: QSAR calculation (EPIWIN)
Remarks:
CCCC(C)CC(C)CC(C)CCOCCOCCOCCOCCOCCOCCOP(=O)(O[K])OCCC(C)CC(C)C
Type:
log Pow
Partition coefficient:
-2.21
Temp.:
25 °C
Remarks on result:
other: QSAR calculation (EPIWIN)
Remarks:
CCC(C)CC(C)CC(C)CCOCCOCCOCCOCCOCCOCCOP(=O)(O[K])O[K]
Type:
log Pow
Partition coefficient:
-0.37
Temp.:
25 °C
Remarks on result:
other: QSAR calculation
Remarks:
CCC(C)CC(C)CC(C)CCOCCOCCOCCOCCOCCOCCOP(O)(=O)O[K]
Type:
log Pow
Partition coefficient:
2.73
Temp.:
25 °C
Remarks on result:
other: QSAR calculation (EPIWIN)
Remarks:
CC(C)CC(C)CCOP(=O)(O[K])OCCC(C)CC(C)C
Type:
log Pow
Partition coefficient:
-2.46
Temp.:
25 °C
Remarks on result:
other: QSAR calculation (EPIWIN)
Remarks:
CC(C)CC(C)CCOP(=O)(O[K])O[K]
Type:
log Pow
Partition coefficient:
-0.61
Temp.:
25 °C
Remarks on result:
other: QSAR calculation (EPIWIN)
Remarks:
CC(C)CC(C)CCOP(O)(=O)O[K]
Details on results:
The values of partition coefficient calculated for particular components amounts from -2.46 to 3.71 (log Kow). The most conservative value was considered key for risk assessment.
Conclusions:
The most conservative value of partition coefficient calculated for one othe components of the substance amounts to 3.71 (log Kow).

Description of key information

The most conservative value calculated by QSAR.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.71
at the temperature of:
25 °C

Additional information