Dodecanoic acid, 3-[[2-(2-hydroxyethoxy)ethyl]imino]-2,2-dimethylpropyl ester

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2020-05-18

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:

Version / remarks:

ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Deviations:

no

Principles of method if other than guideline:

Calculation using WSKOWWIN v1.42 as part of EPISUITE

GLP compliance:

no

Type of method:

other: calculation

Specific details on test material used for the study:

SMILES : OCCOCCN=CC(C)(C)COC(=O)CCCCCCCCCCC

Key result

Water solubility:

0.223 mg/L

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model. The calculation based on the uncharged molecule.

Water Sol from Kow (WSKOW v1.42) Results:

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

 

Water Sol: 0.2231 mg/L

 

SMILES : OCCOCCN=CC(C)(C)COC(=O)CCCCCCCCCCC

CHEM  :

MOL FOR: C21 H41 N1 O4

MOL WT : 371.57

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 5.05

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 5.05

 

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

 

Correction(s):        Value

--------------------  -----

No Applicable Correction Factors

 

Log Water Solubility (in moles/L) : -6.221

Water Solubility at 25 °C (mg/L): 0.2231

Conclusions:

Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 0.2231 mg/L at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The water solubility was calculated using WSKOWWIN v1.42 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 0.2231 mg/L 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 jsutification 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 WSKOWWIN v1.42 the water solubility of the test item was calculated to be 0.2231 mg/L at 25 °C. The substance is within the applicability domain of the model.

Key value for chemical safety assessment

Water solubility:

0.223 mg/L

at the temperature of:

25 °C

Additional information

Due to the fast hydrolysis of the test item the experimental determination of the water solubility was not possible. The water solubility was calculated using WSKOWWIN v1.42 as part of EPISuite v4.11 from US Environmental Protection Agency. Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 0.2231 mg/L 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 jsutification 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.