Registration Dossier
Registration Dossier
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EC number: 816-907-7 | CAS number: 1294454-93-5
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018-03-06
- 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:
- 2 018
- Report date:
- 2018
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
- Reference substance name:
- 1-benzyl-4-(cyclopropylcarbonyl)piperazin-1-ium chloride
- EC Number:
- 816-907-7
- Cas Number:
- 1294454-93-5
- Molecular formula:
- C15H20N2O.ClH
- IUPAC Name:
- 1-benzyl-4-(cyclopropylcarbonyl)piperazin-1-ium chloride
Constituent 1
- Specific details on test material used for the study:
- used for calculation
SMILES : O=C(C1CC1)N1CCN(CC1)Cc1ccccc1Cl
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 1.37E-005 Pa at 25 °C (Modified Grain Method).
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