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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:
key study
Study period:
2018-03-23
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:
Due to the low water solubility of the test item, the experimental study for log P determination is technically not feasible and therefore QSAR estimation is used to cover the endpoint. Please refer to QPRF/QMRF documentation for detailed information on model suitability.
Reference:
Composition 0
Composition 0
Composition 0
Composition 0
Qualifier:
according to
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Principles of method if other than guideline:
QSAR prediction using KOWWIN v1.68 of EpiSuite v4.11. QSAR calculation is based on the fragment constant methodology.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
Test item: 4,4'-Dimethoxytrityl chloride
SMILES: COc1ccc(cc1)C(Cl)(c1ccccc1)c1ccc(OC)cc1
Key result
Type:
log Pow
Partition coefficient:
5.74
Temp.:
20 °C
Remarks on result:
other: pH not available in QSAR prediction.
Details on results:
see QPRF/QMRF
Conclusions:
The estimated log Pow = 5.74 for 4,4’-Dimethoxytrityl chloride is comparably high and suggests hydrophobic properties associated with a great potential for adsorption and bioaccumulation.
Executive summary:

The estimated log Pow = 5.74 for 4,4’-Dimethoxytrityl chloride is comparably high and suggests hydrophobic properties associated with a great potential for adsorption and bioaccumulation. 4,4’-Dimethoxytrityl chloride is inside the applicability domain of the model and the result is considered adequate for a regulatory purpose.

Description of key information

The estimated log Pow = 5.74 for 4,4’-Dimethoxytrityl chloridei s comparably high and suggests hydrophobic properties associated with a great potential for adsorption and bioaccumulation.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.74
at the temperature of:
20 °C

Additional information

4,4’-Dimethoxytrityl chloride is inside the applicability domain of the model and the result is considered adequate for a regulatory purpose.