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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Remarks:
EpiSuite
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:
The substance falls within the applicability domain of the selected (Q)SAR method.
Qualifier:
according to
Guideline:
other: EPI SUITE v 4.11
Version / remarks:
KOWWIN v1.68
Principles of method if other than guideline:
The Kow value was estimated using the KOWWIN v1.68 program.
GLP compliance:
no
Type of method:
other: estimated by KOWWIN v1.68
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
ca. 12
Temp.:
25 °C
pH:
7

Log Kow(version 1.68 estimate): 12.00

SMILES: Cc1c2c(c(c(c1C)OC(=O)CCC(=O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C

CHEM :

MOL FOR: C33 H54 O5

MOL WT: 530.80

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

TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE

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

Frag  |  8  |  -CH3    [aliphatic carbon]                | 0.5473  |  4.3784

Frag  | 13  |  -CH2-   [aliphatic carbon]                | 0.4911  |  6.3843

Frag  |  3  |  -CH     [aliphatic carbon]                | 0.3614  |  1.0842

Frag  |  6  |  Aromatic Carbon                           | 0.2940  |  1.7640

Frag  |  1  |  -O-   [oxygen, one aromatic attach]       |-0.4664  | -0.4664

Frag  |  1  |  -COOH   [acid, aliphatic attach]          |-0.6895  | -0.6895

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

Const |     |  Equation Constant                         |         |  0.2290

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

                                                        Log Kow   =  12.0011

Conclusions:
Under the study conditions, the log Pow of the test substance was found at 12 at 25 °C.
Executive summary:

A study was conducted to determine the partition coefficient by modelling using KOWWIN v1.68 (EPI SUITE v 4.11). Under the study conditions, the log Pow of the test substance was found at 12 at 25 °C (US EPA, 2012).

Description of key information

The octanol-water partition coefficient was predicted by modelling through EPI SUITE v 4.11 (US EPA, 2012).

Key value for chemical safety assessment

Log Kow (Log Pow):
12
at the temperature of:
25 °C

Additional information