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Partition coefficient

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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:
Please refer to QMRF and QPRF in the section "Attached justification"
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSAR R.6
Principles of method if other than guideline:
Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: CCCCC(CC)COC(=O)C=CC(=O)(O)
Key result
Type:
log Pow
Partition coefficient:
4.291
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.

Log Kow (version 1.68 estimate): 4.29

 

SMILES : CCCCC(CC)COC(=O)C=CC(=O)(O)

CHEM  : 2-ethylhexyl hydrogen maleate

MOL FOR: C12 H20 O4

MOL WT : 228.29

 

TYPE

NUM

LOG KOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

2

-CH3   [aliphatic carbon]

0.5473

1.0946

Frag

5

-CH2-  [aliphatic carbon]

0.4911

2.4555

Frag

1

-CH    [aliphatic carbon]

0.3614

0.3614

Frag

2

=CH- or =C< [olefinc carbon]

0.3836

0.7672

Frag

1

-COOH  [acid, aliphatic attach]

-0.6895

-0.6895

Frag

1

-C(=O)O [ester, aliphatic attach]

-0.9505

-0.9505

Factor

1

-C(=O)-C=C-C(=O)- [aliphatic attachs] cor.

1.0235

1.0235

Const

 

Equation Constant

 

0.2290

Log Kow  

4.2912

 

Conclusions:
Using KOWWIN v1.68 the log Pow of the test item was calculated to be 4.2912 at 25 °C. The substance is within the applicability domain of the model.
Executive summary:

The log Pow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using KOWWIN v1.68 the log Kow of the test item was calculated to be 4.2912 at 25 °C (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Description of key information

Using KOWWIN v1.68 the log Pow of the test item was calculated to be 4.2912 at 25 °C. The substance is within the applicability domain of the model.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.291
at the temperature of:
25 °C

Additional information

The partition coefficient of 2-ethylhexyl hydrogen maleate was estimated using KOWWIN v1.68 embedded in EPI Suite v4.10 of EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC). The program is a screening level tool and estimates the log octanol/water partition coefficient log Pow of chemicals using an atom/fragment contribution method. The test substance has a molecular weight of 228.29 g/mol and therefore fits to the applicability domain of this model. A log Pow of 4.29 was derived for the test item.