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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 203-927-0 | CAS number: 112-00-5
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
: EPI suite
2. MODEL (incl. version number) : EPIsuite WSKowon v1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCN(CL)(C)(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Data source
Reference
- Reference Type:
- other: EPI suite simulation
- Title:
- EPI suite results for the dodecyltrimethylammonium chloride
- Author:
- No Author
- Year:
- 2 017
- Bibliographic source:
- EPI software
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The estimation has been performed with EPIsuite.
Test material
- Reference substance name:
- Dodecyltrimethylammonium chloride
- EC Number:
- 203-927-0
- EC Name:
- Dodecyltrimethylammonium chloride
- Cas Number:
- 112-00-5
- Molecular formula:
- C15H34N.Cl
- IUPAC Name:
- N,N,N-trimethyldodecan-1-aminium chloride
Constituent 1
Results and discussion
Water solubility
- Key result
- Water solubility:
- ca. 1 795 mg/L
- Remarks on result:
- other: Result obtained with EPI suite,
Applicant's summary and conclusion
- Conclusions:
- water solubility= 1795 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.
