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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Study period:
2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
Principles of method if other than guideline:
Due to the surface activity of the test substance, the shake-flask method according to OECD guideline 107 or the HPLC method according to OECD guideline 117 are not applicable. Therefore the partition coefficient was calculated from the individual solubilities in n-octanol and water according to REGULATION (EC) No 440/2008 - A.8. PARTITION COEFFICIENT - Appendix 1 Calculation/estimation methods
GLP compliance:
no
Type of method:
other: estimated property using solubilities in the pure solvents
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
0.24
Temp.:
20 °C
pH:
6.4
Conclusions:
Partition coefficient n-octanol/water: log Pow = 0.24 at 20°C
Executive summary:

Due to the surface activity of the test substance the shake-flask method according to OECD guideline 107 or the HPLC method according to OECD guideline 117 are not applicable. Therefore the partition coefficient was calculated from the individual solubilities in n-octanol and water according to REGULATION (EC) No 440/2008 - A.8. PARTITION COEFFICIENT - Appendix 1 Calculation/estimation methods.

The partition coefficient n-octanol/water is log Pow = 0.24 at 20°C.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-2.41
Remarks on result:
other: C8 constituent
Type:
log Pow
Partition coefficient:
-1.43
Remarks on result:
other: C10 constituent
Type:
log Pow
Partition coefficient:
-0.44
Remarks on result:
other: C12 constituent
Type:
log Pow
Partition coefficient:
0.54
Remarks on result:
other: C14 constituent
Type:
log Pow
Partition coefficient:
1.52
Remarks on result:
other: C16 constituent
Type:
log Pow
Partition coefficient:
2.5
Remarks on result:
other: C18 constituent

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

log Kow = 0.24 at 20 °C (n-octanol / water solubility quotient)
C12 constituent: logPow = -0.44 (QSAR, KOWWIN v1.68)
C14 constituent: logPow = 0.54 (QSAR, KOWWIN v1.68)

Key value for chemical safety assessment

Additional information

The log Kow of the most relevant constituents of this UVCB substance have been calculated. According to the composition data these are the C12 and the C14 constituents.

Additionally, the log Kow of Sodium methyl cocoyl taurate has been calculated from its individual n-octanol and water solubilites, as it is suggested in the EU method A.8 for surface active materials. Both methods result in similar partition coefficients (i.e. log Kow -0.44 to 0.54 for the C12/C14 components of this substance; log Kow = 0.24 when estimated based on individual solubilities in octanol and water).