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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

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:
key study
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
Qualifier:
no guideline followed
Principles of method if other than guideline:
Modeled data (OPERA)
GLP compliance:
no
Key result
Type:
log Pow
Partition coefficient:
-0.729
Remarks on result:
other: Modeled data
Conclusions:
The predicted (OPERA model) n-octanol/water partition coefficient is -0.729.
Executive summary:

The predicted (OPERA model) n-octanol/water partition coefficient of Xanthine is -0.729. The measured (OPERA model) n-octanol/water partition coefficient of Xanthine is -0.73. The calculations are inside the domain with associated QMRF. Additional supporting documentation is provided in the prediction report attached in IUCLID.

Description of key information

Modeled (OPERA)

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.729

Additional information