Registration Dossier

Physical & Chemical properties

Water solubility

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018-03-19
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.
Reference:
Composition 0
Composition 0
Composition 0
Qualifier:
according to
Guideline:
other: REACH guidance on QSARS R.6
Principles of method if other than guideline:
Calculation using WSKOWWIN v1.42 as part of EPISUITE
GLP compliance:
no
Type of method:
other: calculation
Test material information:
Composition 1
Specific details on test material used for the study:
SMILES: ON(H)(H)(H)C(=O)N(H)(H)(H)O
Key result
Water solubility:
4 934 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: 4934 mg/L

 

Experimental Water Solubility Database Match:

Name    : Urea Hydrogen Peroxide

CAS Num : 000124-43-6

Exp WSol : 2.86E+005 mg/L ( deg C)

Exp Ref : MERCK INDEX (1996)

 

SMILES : ON(H)(H)(H)C(=O)N(H)(H)(H)O

CHEM  : Urea, compd. with hydrogen peroxide (H2O2) (1:1)

MOL FOR: C1 H8 N2 O3

MOL WT : 96.09

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

Log Kow (estimated) : 0.09

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 0.09

 

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

--------------------  -----

Multi-Nitrogen Type -1.310

 

Log Water Solubility (in moles/L) : -1.289

Water Solubility at 25 deg C (mg/L): 4934

Conclusions:
Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 4934 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 4934 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.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
2017-03-15
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Reference:
Composition 0
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 105 (Water Solubility)
GLP compliance:
no
Type of method:
other: not specified
Test material information:
Composition 1
Key result
Water solubility:
500 g/L
Temp.:
20 °C
Remarks on result:
other: pH not reported.

Based on company data, the test item is soluable with water. The water solubility was determined to be 500 g/L at 20 °C.

Conclusions:
Based on company data the test item has a water solubility of 500 g/L at 20 °C.

Description of key information

The water solubility of the test item based on company data is 500 g/L at 20 °C. The test item is highly soluable in water. For further risk assessment 500 g/L was used.

Key value for chemical safety assessment

Water solubility:
500 g/L
at the temperature of:
20 °C

Additional information

Company data showed that the water solubility of the test item is 500 g/L at 20 °C (MSDS, 2017). A QSAR estimation using WSKOW v1.42 showed an estimated water solubility of 4934 mg/L at 25 °C (EpiSuite, 2014).