Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 807-817-9 | CAS number: 52690-72-9
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 02/11/1995
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Remarks:
- SRC model is generally considered reliable, however no information is provided on validity criteria. Moreover, the SMILES code used corresponds to the minor constituent.
- Justification for type of information:
- 1. SOFTWARE
WS-KOW: Syracuse Research Corporation, SRC Environmental Science Center Estimation Software.
2. MODEL (incl. version number)
Not specified.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See confidential information in TMI.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Not specified. SRC model is generally considered reliable.
5. APPLICABILITY DOMAIN
Not specified.
6. ADEQUACY OF THE RESULT
Not specified. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- WS-KOW: Syracuse Research Corporation, SRC Environmental Science Center Estimation Software.
- GLP compliance:
- no
- Key result
- Water solubility:
- ca. 0.248 mg/L
- Temp.:
- 25 °C
- pH:
- 0 - 14
- Remarks on result:
- other:
- Remarks:
- No pH-dependence anticipated, based on structure (no ionisable function).
- Conclusions:
- Slightly soluble.
- Executive summary:
The Water Solubility of one constituent (isomer) of the substance was estimated from SMILES code by the SRC QSAR model.
The calculated Wsol is 0.248 mg/L at 25°C.
Reference
Description of key information
(calculated value) Slightly soluble.
Key value for chemical safety assessment
- Water solubility:
- 0.248 mg/L
- at the temperature of:
- 25 °C
Additional information
The Water Solubility was calculated with SRC QSAR model. Despite restrictions on model validity and single constituent (minor isomer) considered, the result is considered reliable, and retained as key value.
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.
