Registration Dossier
Registration Dossier
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EC number: 213-135-7 | CAS number: 926-39-6
Melting point / freezing point
Administrative data
Link to relevant study record(s)
- Endpoint:
- melting point/freezing point
- 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
EPI-SUITE EPA (USA)
2. MODEL (incl. version number)
MPBPVP v.1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: OC(=O)C(CCC=C(C)C)=C4C(CC2(C)C4CC(O)C1C3(C)CCC(O)C(C)C3CCC12C)OC(=O)(C)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification"
5. APPLICABILITY DOMAIN
The QPRF is available in "Attached justification"
6. ADEQUACY OF THE RESULT
The QPRF is available in "Attached justification" - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Gold, P.I. and Ogle, G.J. 1969. Estimating thermophysical properties of liquids. Part 4 - Boiling, freezing and triple-point temperatures. Chem. Eng. 76: 119
Joback, K.G. 1982. A Unified Approach to Physical Property Estimation Using Multivariate Statistical Techniques. Stevens Institute of Technology, submitted to the Dept. of Chem. Eng. for M.S. Degree at the Massachusetts Institute of Technology in June 1984.
Reid, R.C., Prausnitz, J.M. and Poling, B.E. 1987. The Properties of Gases and Liquids. Fourth edition. NY: McGraw-Hill, Inc., Chapter 2. - GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Specific details on test material used for the study:
- SMILES: O=S(=O)(OCCN)O
- Key result
- Melting / freezing pt.:
- 83.45 °C
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The estimated melting point is 83.45 ºC (EPI-Suite, MPBPVP v1.43).
- Executive summary:
The estimated melting point is 83.45 ºC (EPI-Suite, MPBPVP v1.43).
Reference
MPBPVP (v.1.43) predicted that the test item has a melting point of 83.45 ºC.
Description of key information
Key study: Internationally accepted calculation method, EPI-Suite EPA (USA). The estimated melting point is 83.45 ºC (EPI-Suite, MPBPVP v1.43).
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 83.45 °C
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.
