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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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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:
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
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
10.01
Remarks on result:
other: mean value
Remarks:
QSAR result, no information on temperature and pH available.
Type:
log Pow
Partition coefficient:
9.03 - 10.99
Remarks on result:
other: main components
Remarks:
QSAR result, no information on temperature and pH available.

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

For detailed results, see the report attached in "attached justification".

Description of key information

log Pow > 10 (QSAR, EPI Suite v4.11 - KOWWIN v1.68)

Key value for chemical safety assessment

Additional information

The log Pow of the substance isooctadecyl pivalate (CAS 58958-60-4) was determined by QSAR calculation with KOWWIN v1.68. The result 9.03 - 10.99, mean value of 10.01 indicates that the main components of isooctadecyl pivalate can be out of the applicability domain of the QSAR model and it is estimated as > 10. These values confirm the highly lipophilic character of the substance. No exact temperature and pH are given; it is assumed that the results correspond to room temperature and neutral range of pH.