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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:
October 2020
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
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR KOWWIN
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
14.2
Temp.:
25 °C
Remarks on result:
other: QSAR

KOWWIN Program (v1.68) Results:


===============================


 


Log Kow(version 1.69 estimate): 14.19


 


SMILES : CCCCCCCCCCCCCCCC1C(=O)OC1=CCCCCCCCCCCCCCCC


CHEM   : 2-Oxetanone, 3-C14-16-alkyl 4-C15-17-alkylidene derivs.


MOL FOR: C34 H64 O2


MOL WT : 504.89


-------+-----+--------------------------------------------+---------+--------


TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE


-------+-----+--------------------------------------------+---------+--------


Frag  |  2  |  -CH3    [aliphatic carbon]                | 0.5473  |  1.0946


Frag  | 28  |  -CH2-   [aliphatic carbon]                | 0.4911  | 13.7508


Frag  |  1  |  -CH     [aliphatic carbon]                | 0.3614  |  0.3614


Frag  |  2  |  =CH- or =C<  [olefinc carbon]             | 0.3836  |  0.7672


Frag  |  1  |  -C(=O)O  [ester, aliphatic attach]        |-0.9505  | -0.9505


Factor|  1  |  Cyclic ester  correction                  |-1.0577  | -1.0577


Const |     |  Equation Constant                         |         |  0.2290


-------+-----+--------------------------------------------+---------+--------


Log Kow   =  14.1948


 


 

Conclusions:
The logPow of the substance is calculated to be 14.2

Description of key information

The logKow of the substance has calculated to be 14.2 in a validated QSAR model (KOWWIN)

Key value for chemical safety assessment

Log Kow (Log Pow):
14.2

Additional information

The calculation is based on a representative structure. The additional information from several other QSAR models is not sufficiently described, but is indicative for a very high logPow of the substance.


From:Endpoint specific guidance Chapter R.7A p 77


When no experimental data of high quality are available, or if experimental  methods are known to be unreliable, valid (Q)SARs for log Kow may be used e.g. in a weight-of-evidence approach. Due to the availability of 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.