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Boiling point

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Reference
Endpoint:
boiling 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 (USA)

2. MODEL (incl. version number) EPI-Suite 4.11 and MPBPVP v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Clc1ccc(c(Cl)c1C)C(=O)C(=C\NC2CC2)/C(=O)OCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL see QMRF in "Attached justification"

5. APPLICABILITY DOMAIN see QPRF in "Attached justification"

6. ADEQUACY OF THE RESULT see QPRF in "Attached justification"
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EpiSuite EPA (USA) v4.11 & MPBPVP v1.43
- Model(s) used: Stein, S.E. and Brown, R.L. 1994. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 34: 581-7.
- Model description: see field'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Type of method:
other: calculation
Key result
Boiling pt.:
412.83 °C
Atm. press.:
ca. 1
Remarks on result:
other: estimated by calculation
Conclusions:
The calculated boiling point of the test item is 412.83°C
Executive summary:

The calculated boiling point of the test item is 412.83ºC (EPI Suite, MPBPVP v1.43, accepted calculation
method).

Description of key information

Key Study, QSAR according to REACH Guidance on QSARs R.6, non GLP. The calculated boiling point of the test item is 412.83ºC

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
412.83 °C

Additional information

The calculated boiling point of the test item is 412.83ºC (EPI Suite, MPBPVP v1.43, accepted calculation method).