Registration Dossier
Registration Dossier
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EC number: 203-927-0 | CAS number: 112-00-5
Boiling point
Administrative data
- Endpoint:
- boiling point
- 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
2. MODEL (incl. version number) MPBPVP (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: Boiling point
- Unambiguous algorithm: Adapted Stein and Brown method
- 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:
- QSAR via EPI suite
- Type of method:
- other: QSAR
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
Boiling point
- Key result
- Boiling pt.:
- ca. 453.47 °C
- Atm. press.:
- ca. 1 atm
Applicant's summary and conclusion
- Conclusions:
- Boiling point = 453.47 °C (predicted)
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