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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:
Internationally accepted calculation method EPI-SUITE EPA(USA)
1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
MPBPVP v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1N

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
APPLICABILITY DOMAIN
The QPRF 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
Specific details on test material used for the study:
SMILE:Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1N
Key result
Boiling pt.:
ca. 424.98 °C
Remarks on result:
other: QSAR predicted value.

MPBPVP v 1.43 predicted that test item has Boiling point of 424.98ºC (Adapted Stein & Brown method).

Conclusions:
The estimated Boiling point is 424.98ºC (EPISUITE, MPBPVP v 1.43).
Executive summary:

The estimated Boiling point is 424.98ºC (EPISUITE, MPBPVP v 1.43).

Description of key information

Key study:Internationally accepted calculation method EPI-SUITE EPA(USA).The estimated Boiling point is 424.98ºC (EPISUITE, MPBPVP v 1.43).

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
424.98 °C

Additional information

Key study:Internationally accepted calculation method EPI-SUITE EPA(USA).The estimated Boiling point is 424.98ºC (EPISUITE, MPBPVP v 1.43).