Registration Dossier
Registration Dossier
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EC number: 202-662-8 | CAS number: 98-37-3
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:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
EPI-SUITE EPA (USA)
2. MODEL (incl. version number)
MPBPVP v.1.43
3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification"
4. APPLICABILITY DOMAIN
The QPRF is available in "Attached justification"
5. 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
- Type of method:
- other: estimated by calculation
- Specific details on test material used for the study:
- SMILES: Nc1cc(ccc1O)S(=O)(=O)O
- Key result
- Water solubility:
- 76 510 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value
- Details on results:
- Water solubility = 7.651e+064 mg/L at 25 ºC
- Conclusions:
- The estimated water solubility is 7.651e+04 mg/l at 25 ºC (EPI-Suite, WSKOW v1.42).
- Executive summary:
The estimated water solubility is 7.651e+04 mg/l at 25 ºC (EPI-Suite, WSKOW v1.42).
Reference
WSKOW v1.42. predicted that the test item has a Water solubility = 7.651e+04 mg/L at 25 ºC
Description of key information
Key study: Internationally accepted calculation method, EPI-Suite EPA (USA). The estimated water solubility is 7.651E+04 mg/l at 25 ºC (EPI-Suite, WSKOW v1.42).
Key value for chemical safety assessment
- Water solubility:
- 76 510 mg/L
- at the temperature of:
- 25 °C
Additional information
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
