Registration Dossier
Registration Dossier
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EC number: 262-792-6 | CAS number: 61437-85-2
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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 : Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1N
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
APPLICABILITY DOMAIN
The QPRF 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:Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1N
- Key result
- Water solubility:
- ca. 2.293 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value.
- Conclusions:
- The estimated value of water solubility is 2.293mg/L at the temperature of 25ºC. (WSKOW v 1.42 EPISUITE)
- Executive summary:
The estimated value of water solubility is 2.293mg/L at the temperature of 25ºC. (WSKOW v 1.42 EPISUITE)
Reference
WSKOW v 1.42 predicted that test item has water solubility of 2.293 mg/L at the temperature 25ºC.
Description of key information
Key study: Internationally accepted calculation method EPI-SUITE EPA(USA). The estimated value of water solubility is 2.293mg/L at the temperature of 25ºC. (WSKOW v 1.42 EPISUITE)
Key value for chemical safety assessment
- Water solubility:
- 2.293 mg/L
- at the temperature of:
- 25 °C
Additional information
Key study: Internationally accepted calculation method EPI-SUITE EPA(USA). The estimated value of water solubility is 2.293mg/L at the temperature of 25ºC. (WSKOW v 1.42 EPISUITE)
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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