Registration Dossier
Registration Dossier
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EC number: - | CAS number: -
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- October 2021
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- The software used was MPBPWIN (Melting Point, Boiling Point, Vapour Pressure Program) for Microsoft Windows v1.44; within Estimation Programs Interface for Microsoft Windows, EPI Suite version 4.11. MPBPWIN™ is a proprietary model. It is owned by the U.S. EPA and is protected by copyright throughout the world.
- GLP compliance:
- not specified
- Remarks:
- not applicable.
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- SMILES: C1=CC=C(C=C1)/C=C/C(NCCC[N+](C)(C)C)=O.[Cl-]
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0 kPa
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The vapour pressure of the test substance was predicted using the QSAR model MPBPWIN. The vapour pressure was 2.83 x 10^-7 kPa.
- Executive summary:
The vapour pressure of the test substance was estimated via QSAR approach (EPI Suite v4.11).
The model MPBPWIN (v1.44) was applied to the SMILES structure and CAS number of the test substance, to generate the prediction.
The test substance is an organic substance which has a molecular weight of 282.82 g/mol. This value is within the accepted molecular weight range (16.04-943.17 g/mol) for reliable vapour pressure estimation. All fragments in the substance were identified and assigned an estimated fragment boiling point. The vapour pressure was estimated to be 2.83 x 10^-7 kPa.
Reference
MPBPWIN predicted that vapour pressure for the test substance is 2.87e-07 kPa.
Description of key information
The vapour pressure of the test substance was predicted using the QSAR model MPBPWIN. The vapour pressure was 2.83 x 10^-7 kPa.
Key value for chemical safety assessment
- Vapour pressure:
- 0 kPa
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
