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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: - | CAS number: -
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR model reporting forma is shown in the QMRF file attached. The reliability assessment of the prediction is presented in the attached document (QPRF).
Data source
Reference
- Reference Type:
- other: QSAR model
- Title:
- VEGA in silico platform
- Bibliographic source:
- [1] Martin, T; Toxicity Estimation Software Tool (TEST); U.S. Environmental Protection Agency, Washington, DC, (2016) https://www.epa.gov/chemical-research/toxicity-estimation-software-tool-test
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.
Test material
- Details on test material:
- The SMILES included in the reference substance linked in Section 1 (General information) was used as model input.
- Specific details on test material used for the study:
- COCCCN1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)c3cc(sc3S1(=O)=O)S(=O)(=O)\N=C(/C)\OC
Results and discussion
Water solubility
- Water solubility:
- ca. 19.19 mg/L
Any other information on results incl. tables
The prediction was deemed not to be reliable on the basis of the parameters listed above. The molecule could be out of the applicability domain of the model.
Applicant's summary and conclusion
- Conclusions:
- The water solubility was predicted to be 19.19 mg/L.
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.
