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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-03-13
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:
SMILES: COc1ccc(cc1)C(OCC1OC(CC1OP(OCCC#N)N(C(C)C)C(C)C)N1C=CC(NC(=O)c2ccccc2)=NC1=O)(c1ccccc1)c1ccc(OC)cc1
Key result
Type:
log Pow
Partition coefficient:
6.5
Temp.:
20 °C
Remarks on result:
other: pH not available in QSAR prediction.
Details on results:
see QPRF/QMRF
Conclusions:
The estimated log Pow = 6.5 for the test item is comparably high and suggests hydrophobic properties associated with a great potential for adsorption and bioaccumulation.
Executive summary:

The estimated log Pow = 6.5 for the test item is comparably high and suggests hydrophobic properties associated with a great potential for adsorption and bioaccumulation. Despite being outside of the molecular weight range of the training set compounds but being inside the molecular weight range of the validation set compounds, the test item is considered to be in the applicability domain of the model.

Description of key information

The estimated log Pow = 6.5 for the test item is 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):
6.5
at the temperature of:
20 °C

Additional information

Despite being outside of the molecular weight range of the training set compounds but being inside the molecular weight range of the validation set compounds, the test item is considered to be in the applicability domain of the model.

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