Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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.

Diss Factsheets

Administrative data

Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
21 Jul 2017
Reliability:
2 (reliable with restrictions)
Justification for type of information:
1. SOFTWARE - MPBPVP

2. MODEL (incl. version number)- 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL - CCCCN(CCO(N(=O)=O))N(=O)(=O)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: MP
- Unambiguous algorithm: Not applicable- Uses a combination of techniques

6. ADEQUACY OF THE RESULT
MPBPVP is an accepted tool used for predicting phys/chem endpoints

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Principles of method if other than guideline:
Episuite prediction - MPBPVP (v1.43)

Test material

Constituent 1
Chemical structure
Reference substance name:
2-[butyl(nitro)amino]ethyl nitrate
Cas Number:
82486-82-6
Molecular formula:
C6H13N3O5
IUPAC Name:
2-[butyl(nitro)amino]ethyl nitrate

Results and discussion

Melting / freezing point
Melting / freezing pt.:
-27 °C
Remarks on result:
other: QSAR prediction

Any other information on results incl. tables

EPI Suite prediction- MP -27oC

Applicant's summary and conclusion

Conclusions:
Episuite prediction is -27oC