Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Report
Title:
Unnamed
Year:
2001

Materials and methods

Principles of method if other than guideline:
use of EPIWIN computer program for QSAR calculation of Kow value: KOWWIN (LOGKOW(R)) program, version 1.65, Syracuse Research Corporation
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
4-tert-butylcyclohexanone
EC Number:
202-678-5
EC Name:
4-tert-butylcyclohexanone
Cas Number:
98-53-3
Molecular formula:
C10H18O
IUPAC Name:
4-tert-butylcyclohexan-1-one

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
2.91
Remarks on result:
other: estimated by calulation (EPIWIN)

Any other information on results incl. tables

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".

Applicant's summary and conclusion

Conclusions:
The log Pow of the TS is estimated to be 2.91