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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 April 04
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:
no guideline followed
Principles of method if other than guideline:
Estimated data are obtained from a reliable (Q)SAR program based on fragment analysis (U.S. EPA EPI-Suite KOWWIN v1.68).
GLP compliance:
no
Type of method:
calculation method (fragments)
Remarks:
U.S. EPA EPI-Suite KOWWIN v1.68
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
6.3
Temp.:
25 °C
pH:
7
Remarks on result:
other: assume neutral pH
Details on results:
Estimated data are obtained from a reliable (Q)SAR program based on fragment analysis (U.S. EPA EPI-Suite KOWWIN v1.68).

KOWWIN Program (v1.68) Results:

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

 

         Log Kow(version 1.68 estimate): 6.30

 

SMILES : OCC(CO)(CC)COC(=O)(CCCCCCCC=CCC(O)CCCCCC)

CHEM  : 

MOL FOR: C24 H46 O5 

MOL WT : 414.63

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

 TYPE | NUM |    LOGKOW FRAGMENT DESCRIPTION     | COEFF | VALUE 

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

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

 Frag | 17 | -CH2-  [aliphatic carbon]        | 0.4911 | 8.3487

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

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

 Frag | 3 | -OH   [hydroxy, aliphatic attach]    |-1.4086 | -4.2258

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

 Frag | 1 | -tert Carbon [3 or more carbon attach]  | 0.2676 | 0.2676

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

 Const |   | Equation Constant             |     | 0.2290

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

                             Log Kow  =  6.2986

 

 

Conclusions:
The test substance was estimated to have an octanol-water partition coefficient of 6.30 (log Pow) according to U.S. EPA EPI-Suite KOWWIN v1.68.

Description of key information

6.30 (est.)

Key value for chemical safety assessment

Log Kow (Log Pow):
6.3
at the temperature of:
25 °C

Additional information

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