Registration Dossier
Registration Dossier
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EC number: 907-284-3 | CAS number: -
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- 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 (QSPR model adapted specifically from OECD test guideline 103)
- Principles of method if other than guideline:
- The purpose of the in silico study was to predict the Boiling Point of the test item - multiconstituent containing Methyl Linolenate, Methyl Linoleate and Methyl Oleate. This prediction was performed using the following QSAR models: OPERA v1.5 (via Chemistry Dashboard) and NICEATM (via Chemistry Dashboard).
- GLP compliance:
- no
- Type of method:
- other: QSPR model adapted specifically from OECD test guideline 103
- Specific details on test material used for the study:
- SMILES:
* Methyl Linolenate: O=C(OC)CCCCCCCC=CCC=CCC=CCC
* Methyl Linoleate: O=C(OC)CCCCCCCC=CCC=CCCCCC
* Methyl oleate: O=C(OC)CCCCCCCC=CCCCCCCCC - Key result
- Boiling pt.:
- >= 342 - <= 346 °C
- Remarks on result:
- other: Methyl Linolenate
- Remarks:
- QSAR predicted value
- Key result
- Boiling pt.:
- >= 343 - <= 358 °C
- Remarks on result:
- other: Methyl Linoleate
- Remarks:
- QSAR predicted value
- Key result
- Boiling pt.:
- >= 345 - <= 360 °C
- Remarks on result:
- other: Methyl oleate
- Remarks:
- QSAR predicted value
- Conclusions:
- The Boiling Point predicted for the mixture of the test item was calculated by geometric mean as 349 °C.
Reference
Description of key information
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 349 °C
Additional information
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