Registration Dossier
Registration Dossier
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EC number: 609-496-9 | CAS number: 379685-94-6
Boiling point
Administrative data
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018-01-22
- 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:
- See the attached justification.
Data source
Reference
- Reference Type:
- other: QSAR prediction
- Title:
- EPI Suite Version 4.11
- Year:
- 2 012
- Bibliographic source:
- MPBPWIN v1.43 - adaptation of the Stein and Brown (1994) method
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6 (2008)
- Principles of method if other than guideline:
- MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987). The Stein and Brown (1994) method is a group contribution QSAR (quantitative structure activity relationship) method that calculates boiling point of a compound by adding group increment values.
- GLP compliance:
- no
- Type of method:
- other: QSAR prediction
Test material
- Reference substance name:
- Glycine, N-acetyl-N-[3-(trifluoromethyl)phenyl]valyl-, ethyl ester
- EC Number:
- 609-496-9
- Cas Number:
- 379685-94-6
- Molecular formula:
- C18H23F3N2O4
- IUPAC Name:
- Glycine, N-acetyl-N-[3-(trifluoromethyl)phenyl]valyl-, ethyl ester
- Details on test material:
- Smile : CCOC(=O)(CNC(=O)(C(C(C)C)N(C(=O)(C))c1cccc(c1)C(F)(F)F))
Constituent 1
- Specific details on test material used for the study:
- Smile : CCOC(=O)(CNC(=O)(C(C(C)C)N(C(=O)(C))c1cccc(c1)C(F)(F)F))
Results and discussion
Boiling point
- Key result
- Boiling pt.:
- ca. 481.69 °C
- Atm. press.:
- ca. 760 mm Hg
- Remarks on result:
- other: QSAR prediction
Any other information on results incl. tables
MPBPWIN predicted that the test item has a boiling point = 481.69°C
Applicant's summary and conclusion
- Conclusions:
- MPBPWIN predicted that the test item has a boiling point = 481.69°C
- Executive summary:
The boiling point of the test item was predicted using EPI Suite software v.4.11 (2012). MPBPWIN predicted that the test item (smile based prediction) has a boiling point = 481.69°C. The prediction is considered reliable, as the test item is inside the applicability domain of the model.
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