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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:
2018-04-04
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:
According to ECHA´s Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.7a: Endpoint specific guidance (July 2017), "if the test cannot be performed (e.g. the substance decomposes..), a calculated value for log P as well as details of the calculation method shall be provided". In the case of tert-Butyl glycidyl ether the test cannot be performed as during the test performance the test item may react with the alcohol octanol (nucleophil) under ring opening. Consequently, a decrease of test item concentration may occur leading to a wrong result.
According to the guidance document valid (Q)SARs for log Kow may be used when no experimental data of high quality are available. In addition, it is admitted that "due to the availability of large number of measured log Kow values and robust QSAR models for this property, the QSARs can, in some cases, predict the partition coefficient of a molecule with higher accuracy compared to a single test."
It is furthermore stated in the guidance document that "such valid QSAR models may be used if they are restricted to substances for which their applicability is well characterised". This applies to tert-Butyl glycidyl ether, which is considered to be in the applicability domain of the model (see QPRF).
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
Specific details on test material used for the study:
Name: tert-Butyl glycidyl ether
SMILES: CC(C)(C)OCC1CO1
Key result
Type:
log Pow
Partition coefficient:
0.97
Temp.:
20 °C
Remarks on result:
other: pH not available in QSAR prediction.
Details on results:
see QPRF/QMRF
Conclusions:
The estimated log Pow = 0.97 for tert-Butyl glycidyl ether is comparably low and suggests hydrophilic properties associated with a minor potential for adsorption and bioaccumulation.
Executive summary:

The estimated log Pow = 0.97 for tert-Butyl glycidyl ether is comparably low and suggests hydrophilic properties associated with a minor potential for adsorption and bioaccumulation. tert-Butyl glycidyl ether is inside of the molecular weight range of both the training set compounds (ca. 18 - 720 g/mol) and the validation set compounds (ca. 27 - 991 g/mol), does not have more instances of a given fragment than the maximum for all training/validation set compounds, does not have additional functional group(s) or other structural features not represented in the training/validation set (and for which no fragment coefficient was developed), and is therefore considered to be in the applicability domain of the model. The final result is considered adequate for a regulatory conclusion.

Description of key information

The estimated log Pow = 0.97 for tert-Butyl glycidyl ether is comparably low and suggests hydrophilic properties associated with a minor potential for adsorption and bioaccumulation. tert-Butyl glycidyl ether is inside of the molecular weight range of both the training set compounds (ca. 18 - 720 g/mol) and the validation set compounds (ca. 27 - 991 g/mol), does not have more instances of a given fragment than the maximum for all training/validation set compounds, does not have additional functional group(s) or other structural features not represented in the training/validation set (and for which no fragment coefficient was developed), and is therefore considered to be in the applicability domain of the model. The final result is considered adequate for a regulatory conclusion.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.97
at the temperature of:
20 °C

Additional information