Registration Dossier
Registration Dossier
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EC number: 945-909-1 | CAS number: 69415-01-6
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:
- QSAR Report 4th September 2020
- 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:
- SOFTWARE
/ MODEL (incl. version number)
WSKowwin v1.43 US EPA EPI SUITE Software
SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
ClC(Cl)=C(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
The ECOSAR Class Program estimates water solubility using methodology developed by the U.S. EPA and used in the U.S. EPA/OPPT EPI Suite model for evaluation of physical-chemical properties and environmental fate of chemicals (the WSKOWWIN Program). The model can be downloaded from the U.S. EPA’s website at: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
The underlying predictive methodology is described in:
Meylan, W.M., Howard, P.H. and R.S. Boethling. (1996) Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.
For additional information, see the on-line WSKOWWIN help file. ECOSAR v1.10 includes WSKOWWIN v1.43 which incorporates KOWWIN v1.68a. - Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Method follows European Chemicals Agency Practical Guide on How to Use and Report QSARs Version 3.1
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH datagaps - Specific details on test material used for the study:
- SMILES : Cl/C(Cl)=C(/c2ccc(OCC1CO1)cc2)c4ccc(OCC3CO3)cc4
CHEM : 2-({4-[2-(4-{[(2RS)-oxiran-2-yl]methoxy}phenyl)-1,1-
dichloroethylidene-2-yl]phenoxy}methyl)oxirane
MOL FOR: C20H18Cl2O4 - Key result
- Water solubility:
- 1.433 mg/L
- Remarks on result:
- other: Based on QSAR modelling.
- Conclusions:
- The water solubility, estimated using EPISUITE ECOSAR v1.11, is 1.433 mg/L.
Reference
Description of key information
The water solubility, estimated using EPISUITE ECOSAR v1.11, is 1.433 mg/L.
Key value for chemical safety assessment
- Water solubility:
- 1.433 mg/L
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.
