Registration Dossier
Registration Dossier
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The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 939-066-9 | CAS number: -
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Stein, S.E. and Brown, R.L. 1994. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 34: 581-7.
- Specific details on test material used for the study:
- SMILES: N(H)(H)(H)(H)OC(=O)CCCCCCCCCCCCCCCCC
- Key result
- Boiling pt.:
- 501.35 °C
- Atm. press.:
- 1 atm
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The estimated boiling point is 501.35 ºC (EPI-Suite, MPBPWIN v1.43)
- Executive summary:
The substance estimated boiling point is 501.35 ºC (EPI-Suite, MPBPWIN v1.43).
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Stein, S.E. and Brown, R.L. 1994. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 34: 581-7.
- Specific details on test material used for the study:
- SMILES: N(H)(H)(H)(H)OC(=O)CCCCCCCCCCCCCCC
- Key result
- Boiling pt.:
- 478.14 °C
- Atm. press.:
- 1 atm
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The estimated boiling point is 478.14 ºC (EPI-Suite, MPBPWIN v1.43)
- Executive summary:
The substance estimated boiling point is 478.14 ºC (EPI-Suite, MPBPWIN v1.43).
- Endpoint:
- boiling point
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance is a solid which decomposes before boiling
- Justification for type of information:
- JUSTIFICATION FOR DATA WAIVING
In accordance with Column 2 of REACH Annex VII, the study does not need to be conducted since the substance decomposes before boiling. - Reason / purpose for cross-reference:
- reference to other study
Referenceopen allclose all
MPBPVP predicted that ammonium stearate has a boiling point of 501.35ºC
MPBPVP predicted that ammonium palmitate has a boiling point of 478.14ºC
Description of key information
Data waiving (study scientifically not necessary): In accordance with Column 2 of REACH Annex VII, the study does not need to be conducted since the substance decomposes before boiling.
Key value for chemical safety assessment
Additional information
Data waiving (study scientifically not necessary): In accordance with Column 2 of REACH Annex VII, the study does not need to be conducted since the substance decomposes before boiling.
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.
