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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:
2017 October 01
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:
equivalent or similar to
Guideline:
other: US EPA EPI-Suite WSKOW v1.42
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(OCCO)CCCCCCCC=CCC(O)CCCCCC
CHEM  : 9-Octadecenoic acid, 12-hydroxy-, 2-hydroxyethyl ester, R-(Z) -
MOL FOR: C20 H38 O4
MOL WT : 342.52
Key result
Type:
log Pow
Partition coefficient:
5.91
Temp.:
25 °C
pH:
7
Details on results:
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.

KOWWIN Program (v1.68) Results:

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

 

Log Kow(version 1.68 estimate): 5.91

 

SMILES : O=C(OCCO)CCCCCCCC=CCC(O)CCCCCC

CHEM  : 9-Octadecenoic acid, 12-hydroxy-, 2-hydroxyethyl ester, R-(Z) -

MOL FOR: C20 H38 O4

MOL WT : 342.52

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

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

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

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

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

Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172

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

Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064

Const |    | Equation Constant                        |        | 0.2290

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

Log Kow  =  5.9101

Conclusions:
The partition coefficient of the substance was calculated to be 5.91 using EPI-Suite MPBPVP v1.42.

Description of key information

5.91

Key value for chemical safety assessment

Log Kow (Log Pow):
5.91
at the temperature of:
25 °C

Additional information

The partition coefficient of the substance was estimated to be 5.91 using EPI-Suite MPBPVP v1.42.