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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:
2019-04-15
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Deviations:
no
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: FC(F)(SCCOC(=O)C(CC(=O)OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O)C(F)OC(F)(F)C(F)(F)C(F)(F)F
Key result
Type:
log Pow
Partition coefficient:
6.96
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is not completely within the applicability domain of the model.

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

5

-CH2- [aliphatic carbon]

0.4911

2.4555

Frag

3

-CH [aliphatic carbon]

0.3614

1.0842

Frag

8

C [aliphatic carbon - No H, not tert]

0.9723

7.7784

Frag

2

-O- [oxygen, aliphatic attach]

-1.2566

-2.5132

Frag

 20

-F[fluorine, aliphatic attach]

-0.0031

-0.0620

Frag

2

-C(=O)O[ester, aliphatic attach]

-0.9505

-1.9010

Frag

1

-SO2-OH [sulfonic], [coef*(1+0.3*(NUM-1))]

-3.1580

-3.1580

Frag

2

-S- [aliphatic attach]

-0.4045

-0.8090

Factor

4

-O-C(F)For-S-C(F)F correction

0.5500

2.2000

Factor

2

-CF2(-CF2)(-CF2) (linear -CF2- core)

-0.2970

-0.5940

Factor

1

-CO-C-SO2-aliphaticstructure correction

2.2500**

2.2500

Const

 

Equation Constant

 

0.2290

NOTE

 

An estimated coefficient (**) used

 

 

 

 

 

Log Kow =

6.9599

Conclusions:
Using KOWWIN v1.68 the logPow of the test item was calculated to be 6.96 at 25 °C. The substance is not completely within the applicability domain of the model. Thus, the estimation may be less accurate.
Executive summary:

The logPow 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 6.96 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

The logPow was calculated to be 6.96 at 20 °C (reference 4.7-1)

Key value for chemical safety assessment

Log Kow (Log Pow):
6.96
at the temperature of:
20 °C

Additional information

Due to the unusual behaviour of the test item in water the partition coefficient could not be determined experimentally. High uncertainty was observed in the preliminary test when determining the solubility of the test item in n-octanol. Therefore, the partition coefficient was estimated with QSAR methods.

The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency (reference 4.7-1). Using KOWWIN v1.68 the log Kow of the test item was calculated to be 6.95 at 25 °C (EPI Suite, 2014). The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.

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.