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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-04-03
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 self accelerating decomposition temperature (SADT +10 °C) of the original test item 1-methyl-1-phenylethyl peroxyneodecanoate, the substance willl never be available in the environment. However, as a log Pow value is required for exposure calculations, the QSAR estimated log Pow of 3.9 for the degradation product neodecanoic acid is included as key value for chemical safety assessment. Please refer to QPRF/QMRF documentation for detailed information on model suitability.
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:
SMILES: CC(C)(C)CCCCCC(=O)O
Type:
log Pow
Partition coefficient:
3.9
Temp.:
20 °C
Remarks on result:
other: pH not available in the QSAR prediction.
Details on results:
see QPRF/QMRF
Conclusions:
The log Pow of neodecanoic acid was estimated by QSAR calculation and is 3.9.
Executive summary:

The log Pow of neodecanoic acid was estimated by QSAR calculation and is 3.9 which suggests hydrophobic properties associated with a moderate potential for adsorption and bioaccumulation. The final result is considered adequate for a regulatory conclusion.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2018-04-03
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:
Experimental determination of the log Pow is technically not possible because the substance decomposes during testing. Furthermore, due to the test items self accelerating decomposition temperature (SADT) of + 10 °C, the substance 1-methyl-1-phenylethyl peroxyneodecanoate willl never be available in the environment. However, the log Pow of 1-methyl-1-phenylethyl peroxyneodecanoate is estimated by QSAR and provided as supporting information.
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:
SMILES: O=C(OOC(c1ccccc1)(C)C)CCCCCC(C)(C)C
Type:
log Pow
Partition coefficient:
6.47
Temp.:
20 °C
Remarks on result:
other: pH not available in QSAR prediction.
Details on results:
see QPRF/QMRF
Conclusions:
The log Pow of the test item 1-methyl-1-phenylethyl peroxyneodecanoate was estimated by QSAR calculation and is 6.47.
Executive summary:

The log Pow of the test item 1-methyl-1-phenylethyl peroxyneodecanoate was estimated by QSAR calculation and is 6.47.

Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted because the substance decomposes

Description of key information

The experimental determination of the log Pow is technically not possible because the substance 1-methyl-1-phenylethyl peroxyneodecanoate has a self accelerating decomposition temperature (SADT) of +10 °C and decomposes thermally during measurement.

However, as a log Pow value is required for exposure calculations, the EPISuite estimated log Pow of 3.9 for the degradation product neodecanoic acid is included as key value for chemical safety assessment.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.9
at the temperature of:
20 °C

Additional information

The log Pow of the original test item 1-methyl-1-phenylethyl peroxyneodecanoate (6.47) was estimated by QSAR calculation and is provided as supporting information.