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Boiling point

Link to relevant study record(s)

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) v 4.11
2. MODEL (incl. version number) MPBPVP v1.43
3. SMILES C1CCN(C(=O)C1)c2ccc(cc2)N3CCC=C(C3(=O))N4CCOCC4
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: C1CCN(C(=O)C1)c2ccc(cc2)N3CCC=C(C3(=O))N4CCOCC4

Key result

Boiling pt.:

546.43 °C

Remarks on result:

other: QSAR predicted value

MPBPVP v. 1.43 predicted that ths substance has a boiling point = 546.43 ºC

Conclusions:

The boiling point of the test item is 546.43 ºC (EPISUITE, MPBPVPv1.43, Adapted Stein & Brown method).

Executive summary:

According to EPISUITE model MPBPVP v1.43, the boiling point of the test item is 546.43 ºC (Adapted Stein & Brown method).

Description of key information

Key study. EPI-Suite, MPBPVP v1.43. The calculated value of the boiling point for the test substance is 546.43 ºC.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

546.43 °C