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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
3 MAR 2022
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
Justification for type of information:
1. SOFTWARE
OECD QSAR toolbox v4.5

2. MODEL (incl. version number)
KOWWIN v1.69

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)c1cccc(c1)C(C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the QMRF attached under 'Attached justification'.

5. APPLICABILITY DOMAIN
Please refer to the QPRF attached under 'Attached justification'.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs Chapter R.6
Version / remarks:
May 2008
Principles of method if other than guideline:
Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used: KOWWIN v1.69
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
Specific details on test material used for the study:
CC(C)c1cccc(c1)C(C)C
Type:
log Pow
Partition coefficient:
4.91
Remarks on result:
other: details of temperature and pH not given
Conclusions:
The partition coefficient of test item was calculated to be 4.91 using the US- EPA software KOWWIN v1.69.
Executive summary:

The estimation of partition coefficient was done using the software KOWWIN v.1.69 implemented in EPIWIN program. The log Pow of test item was calculated to be 4.91. The prediction was in the applicability domain of the model.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
1983
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study without detailed documentation
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
no
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
5.13
Temp.:
25 °C
pH:
7
Conclusions:
The Partition coefficient of m-diisopropylbenzene has been determined and the LogPow was found to be 5.13 at a temperature of 25 °C and pH value 7.
Executive summary:

The partition coefficient test was performed according to OECD guideline 107 and the log Pow of m-diisopropylbenzene was determined 5.13 at 25 °C and pH value 7.

Description of key information

The Partition coefficient of m-diisopropylbenzene has been determined and the LogPow was found to be 5.13 at a temperature of 25 °C.
Additionally, the estimation of partition coefficient was done using the software KOWWIN v.1.69 implemented in EPIWIN program. The log Pow of test item was calculated to be 4.91. The prediction was in the applicability domain of the model.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.13
at the temperature of:
25 °C

Additional information