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EC number: 609-496-9 | CAS number: 379685-94-6
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 23-01-2018
- 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 vapor pressure (VP) by three separate methods: (1) the Antoine method (Lyman, 1985; Lyman et al., 1990), (2) the modified Grain method (Lyman, 1985), and (3) the Mackay method (Lyman, 1985). All three use the normal boiling point to estimate VP.The results obtained from the modified grain method is considered as the most accurate, considering that the target substance is a solid.
- 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
Vapour pressure
- Key result
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 mm Hg
- Remarks on result:
- other: QSAR prediction
Any other information on results incl. tables
Taking into account the structure of the substance Glycine,N-acetyl-N-[3-(trifluoromethyl)phenyl]valyl-, ethyl ester, and its experimental melting point, the vapour pressure is equal to 1.66E-08 mm Hg at 25°C.
Applicant's summary and conclusion
- Conclusions:
- Taking into account the structure of the substance Glycine,N-acetyl-N-[3-(trifluoromethyl)phenyl]valyl-, ethyl ester, and its experimental melting point, the vapour pressure is equal to 1.66E-08 mm Hg at 25°C.
- Executive summary:
The vapour pressure 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 vapour pressure at 25°C of 1.66E-08 mm Hg. The prediction is considered reliable, as the test item is inside the applicability domain of the model.
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