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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Reference:
Composition 0
Principles of method if other than guideline:
The data obtained from BEILSTEIN database.
GLP compliance:
no
Type of method:
other: No data provided
Test material information:
Composition 1
Key result
Water solubility:
ca. 10 000 mg/L
Temp.:
20 °C
Remarks on result:
other: Value from BEILSTEIN database
Conclusions:
The estimated value of water solubility is 10000 mg/L at the temperature 20ºC. (BEILSTEIN database)
Executive summary:

The estimated value of water solubility is 10000 mg/L at the temperature 20ºC. (BEILSTEIN database)

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting 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:
Internationally accepted calculation method EPI-SUITE EPA(USA)
1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
WSKOW v 1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : NC(=S)NN

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN
The QPRF is available in “Attached justification”.

6. ADEQUACY OF THE RESULT
The QPRF is available in “Attached justification”.
Reference:
Composition 0
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. P.H. Howard and R.S. Boethling. 1996. Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106
GLP compliance:
no
Test material information:
Composition 1
Specific details on test material used for the study:
SMILE:NC(=S)NN
Key result
Water solubility:
ca. 1 000 000 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value.
Conclusions:
The estimated value of water solubility is 1000000 mg/L at the temperature 25ºC.
Executive summary:

The estimated value of water solubility is 1000000 mg/L at the temperature 25ºC.

Description of key information

Key study: The estimated value of water solubility is 10000 mg/L at the temperature 20ºC. (BEILSTEIN database)

Supporting study: Internationally accepted calculation method EPI-SUITE EPA(USA). The estimated value of water solubility is 1000000 mg/L at the temperature 25ºC.

Key value for chemical safety assessment

Water solubility:
10 000 mg/L
at the temperature of:
20 °C

Additional information

Key study: The estimated value of water solubility is 10000 mg/L at the temperature 20ºC. (BEILSTEIN database)

Supporting study: Internationally accepted calculation method EPI-SUITE EPA(USA). The estimated value of water solubility is 1000000 mg/L at the temperature 25ºC.