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Physical & Chemical properties

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 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:
Stein, S.E. and Brown, R.L. 1994. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 34: 581-7.
GLP compliance:
no
Type of method:
other: estimated by calculation
Specific details on test material used for the study:
SMILES: OC(=O)C(CCC=C(C)C)=C4C(CC2(C)C4CC(O)C1C3(C)CCC(O)C(C)C3CCC12C)OC(=O)(C)
Key result
Boiling pt.:
611.93 °C
Remarks on result:
other: QSAR predicted value

MPBPVP predicted that fusidic acid has a Boiling point of 611.93 ºC.

Conclusions:
The estimated boiling point is 611.93 ºC (EPI-Suite, MPBPVP v1.43).
Executive summary:

The estimated boiling point is 611.93 ºC (EPI-Suite, MPBPVP v1.43).

Description of key information

Key study: Internationally accepted calculation method, EPI-Suite EPA (USA). The estimated boiling point is 611.93 ºC (EPI-Suite, MPBPVP v1.43).

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
611.93 °C

Additional information