Registration Dossier

Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017-10-05
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:
1. SOFTWARE
EPISUITE v4.11
2. MODEL (incl. version number) MPBPWIN v1.43 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: see field "Specific details on test material used for the study"
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For detailed information about the used model please refer to the attached justification.
5. APPLICABILITY DOMAIN
For detailed information about the used model please refer to the attached justification.
6. ADEQUACY OF THE RESULT
For detailed information about the used model please refer to the attached justification.

Data source

Reference
Reference Type:
other: QSAR prediction report
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Principles of method if other than guideline:
- Software tool(s) used including version: EPI SuiteTM v4.1
- Model(s) used: MPBPWIN v1.43 (September 2010)
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Type of method:
other: QSAR prediction MPBPWIN Program, Version 1.43, Syracuse Research Corporation

Test material

Constituent 1
Chemical structure
Reference substance name:
(4R)-1-(tert-butoxycarbonyl)-4-hydroxy-L-proline
EC Number:
604-011-7
Cas Number:
13726-69-7
Molecular formula:
C10H17NO5
IUPAC Name:
(4R)-1-(tert-butoxycarbonyl)-4-hydroxy-L-proline
Specific details on test material used for the study:
used for calculation
SMILES : CC(C)(C)OC(=O)N1CC(CC1C(=O)O)O

Results and discussion

Vapour pressure
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value

Applicant's summary and conclusion

Conclusions:
QSAR with MPBPWIN v1.43 (EPI Suite v4.00 - v4.10) predicts a vapour pressure of 3.6E-005 Pa at 25 °C (Modified Grain Method).