Registration Dossier
Registration Dossier
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EC number: 241-782-5 | CAS number: 17814-85-6
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
See attached justification
2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: [Br-].O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
CAS: 17814-85-6
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:
- study report
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Software tool(s) used including version: The Estimation Programs Interface (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
Test material
- Reference substance name:
- (4-carboxybutyl)triphenylphosphonium bromide
- EC Number:
- 241-782-5
- EC Name:
- (4-carboxybutyl)triphenylphosphonium bromide
- Cas Number:
- 17814-85-6
- Molecular formula:
- C23H24BrO2P
- IUPAC Name:
- (4-carboxybutyl)triphenylphosphonium bromide
Constituent 1
Results and discussion
Vapour pressure
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: Modified Grain method
Applicant's summary and conclusion
- Conclusions:
- The vapour pressure was determined via QSAR using MPBWIN v1.43. CBT was determined to have a vapor pressure of 2.27E-09 Pa at 25 °C.
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