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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-06-28
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 the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARS R.6
Principles of method if other than guideline:
Estimation of partition coefficient using KOWWIN v1.68 as part of EPISuite
GLP compliance:
yes (incl. QA statement)
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES : O([Na])C(=O)(C(CL)=C)
Key result
Type:
log Pow
Partition coefficient:
-2.88
Temp.:
20 °C
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.

KOWWIN Program (v1.68) Results:

Log Kow(version 1.68 estimate): -2.88

SMILES : O([Na])C(=O)(C(CL)=C)

CHEM  : 2-Propenoic acid, 2-chloro-, sodium salt (1:1)

MOL FOR: C3 H2 CL1 O2 Na1

MOL WT : 128.49

 

TYPE

NUM

LOG KOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

=CH2   [olefinic carbon]

0.5184

0.5184

Frag

1

=CH- or =C< [olefinc carbon]

0.3836

0.3836

Frag

1

-CL    [chlorine, olefinic attach]

0.4923

0.4923

Frag

1

-C(=O)O [ester, aliphatic attach]

-0.9505

-0.9505

Factor

1

C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]

-3.5500

-3.5500

Const

 

Equation Constant

 

0.2290

 

Log Kow = -2.8772

 

Conclusions:
Using KOWWIN v1.68 the partition coefficient of the test item was calculated to be -2.88. The substance is within the applicability domain of the model. Thus, the estimation is considered to be accurate.
Executive summary:

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

Using KOWWIN v1.68 the partition coefficient of the test item was calculated to be -2.88.

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.

Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
other:
Justification for type of information:
The log Pow of the test item was estimated using EpiSuite KOWWIN v1.68 to be -2.88. Therefore, a study according to OECD TG 107 or OECD TG 117 was not performed since only substances with log Pow values in the range between -2 and 4 (occasionally up to 5) can be experimentally determined by OECD TG 107 or log Pow values between 0 and 6 using high performance liquid chromatography as set out in OECD TG 117. The test is technically not feasible.

Description of key information

The test is technically not feasible, therefore, using KOWWIN v1.68 the partition coefficient of the test item was calculated to be -2.88. The substance is within the applicability domain of the model. Thus, the estimation is considered to be accurate.

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.88
at the temperature of:
25 °C

Additional information

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

Using KOWWIN v1.68 the partition coefficient of the test item was calculated to be -2.88.

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.