Registration Dossier
Registration Dossier
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EC number: 201-184-7 | CAS number: 79-19-6
Water solubility
Administrative data
Link to relevant study record(s)
- 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
- Principles of method if other than guideline:
- The data obtained from BEILSTEIN database.
- GLP compliance:
- no
- Type of method:
- other: No data provided
- 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”. - 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
- 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.
Referenceopen allclose all
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.
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