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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

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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
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Analytical method:
other: not applicable
Type:
log Pow
Partition coefficient:
>= -0.82 - <= 0.44
Remarks on result:
other: Range obtained as result of calculations for two extreme constituents . Temperature and pH not used in calculations.

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".

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Reliable calculation method. Restriction: calculated only for one constituent of the substance.
Justification for type of information:
QSAR prediction
Reason / purpose for cross-reference:
reference to same study
Principles of method if other than guideline:
Fragment based calculation
GLP compliance:
no
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Analytical method:
other: not applicable
Type:
log Pow
Partition coefficient:
-0.76
Remarks on result:
other: calculated result, temperature and pH not used in calculation

Calculation for constituent C10 (main constituent):

C10 contains one aliphatic -CH3 fragment, 13 aliphatic -C- fragments, 26 aliphatic-H fragments, an -S- fragment, 4 -O- fragments and a Na fragment. Thus fragment constants of value 0.89 (-CH3 aliphatic), 0.20 (-C-aliphatic), 0.23 (-H-aliphatic), -0.79 (-S- aliphatic), and -1.82 (-O- aliphatic fragment) apply. No constant was assigned for the Na fragment. The sum of the fragments in the molecule was therefore calculated as 1.40. There are 19 bonds between the fragments in the chain and therefore a factor of -2.16 was obtained. From the sum of fragments and factors the partition coefficient was estimated by calculation as -0.76 log units.

Description of key information

log Pow = -0.82 - 0.44

Key value for chemical safety assessment

Additional information

The partition coefficient was calculated using two independent fragment-based QSAR methods in the frames of a weight of evidence approach. The results are consistent: the value obtained with one method (-0.76) is in the range determined by the calculations with the other method (from -0.82 to 0.44). Although temperature and pH are not relevant for the QSAR calculations of this type, it is assumed that the models are based on experimental data, collected at ambient temperatures, with the median of pH close to neutral.