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Diss Factsheets

Physical & Chemical properties

Partition coefficient

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Administrative data

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
Qualifier:
according to guideline
Guideline:
other:
Version / remarks:
U.S. EPI-Suite KOWWIN v1.68
Principles of method if other than guideline:
Calculated using a reliable (Q)SAR program, KOWWIN v1.68, that calculates partition coefficient based upon structure fragments.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
6.69
Temp.:
25 °C
pH:
7
Remarks on result:
other: assume neutral pH
Details on results:
Calculation

KOWWIN Program (v1.68) Results:

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

                 Log Kow(version 1.68 estimate): 6.69

SMILES : O=C(OC)CCCCCCCCCCC(O)CCCCCC

CHEM   : Octadecanoic acid, 12-hydroxy-, methyl ester

MOL FOR: C19 H38 O3

MOL WT : 314.51

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

TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE

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

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

Frag  | 15  |  -CH2-   [aliphatic carbon]                | 0.4911  |  7.3665

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

Frag  |  1  |  -OH     [hydroxy, aliphatic attach]       |-1.4086  | -1.4086

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

Const |     |  Equation Constant                         |         |  0.2290

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

                                                        Log Kow   =   6.6924

Conclusions:
The log of the partition coefficient of the test substance was calculated to be 6.69 using (Q)SAR KOWWIN (v1.68) of (EPI-Suite v4..11).

Description of key information

6.69

Key value for chemical safety assessment

Log Kow (Log Pow):
6.69
at the temperature of:
25 °C

Additional information

The partition coefficient of the test substance was calculated to be 6.69 using (Q)SAR KOWWIN (v1.68). This finding is supported by an additional RP-TLC based calculation method, which determined similar results using an alternate solvent.