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Diss Factsheets

Physical & Chemical properties

Water solubility

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Administrative data

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
Data from peer reviewed handbook. No data provided on the method.
GLP compliance:
not specified
Type of method:
other: No data on methods.
Key result
Water solubility:
> 1 000 g/L
Conc. based on:
test mat.
Temp.:
20 °C
Remarks on result:
other: expressed as > 100g/100mL, pH not specified.
Conclusions:
The water solubility of the test item is greater than 1000 g/L.
Executive summary:

According to the Kirk-Othmer Encyclopedia of Chemical Technology (peer reviewed handbook data), the water solubility of the test item is greater than 1000 g/L.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
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: n(c(N)ccc1)c1

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"
Principles of method if other than guideline:
Calculation by EPI Suite, EPA (USA) v4.00 / WSKOW v1.41.
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
Type of method:
other: estimated by calculation
Specific details on test material used for the study:
- SMILES: n(c(N)ccc1)c1
Key result
Water solubility:
47 270 mg/L
Conc. based on:
other:
Temp.:
25 °C
Remarks on result:
other: pH value not specified (EPI Suite calculation)
Details on results:
Calculation. pH not specified.
Conclusions:
The estimated water solubility of the test item is 47.27 g/L at 25 ºC.
Executive summary:

EPI Suite calculation method for the partition coefficient was used (WSKOW v1.41). According to this method, the estimated water solubility of the test item is 47.27 g/L at 25 ºC.

Description of key information

Weight of evidence. Based on peer reviewed handbook data and accepted calculation methods, the water solubility of the test item is greater than 1000 g/L.

Key value for chemical safety assessment

Water solubility:
1 000 g/L
at the temperature of:
20 °C

Additional information

According to the Kirk-Othmer Encyclopedia of Chemical Technology (peer reviewed handbook data), the water solubility of the test item is greater than 1000 g/L. Also, EPI Suite calculation method for the partition coefficient was used (WSKOW v1.41). According to this method,the estimated water solubility of the test item is 47.27 g/L at 25 ºC.