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EC number: 255-002-6 | CAS number: 40615-36-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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.
- Qualifier:
- according to guideline
- 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
- 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.
Reference
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.
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