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Registration Dossier
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EC number: 231-034-6 | CAS number: 7417-99-4
Boiling point
Administrative data
Link to relevant study record(s)
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- 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.
- Specific details on test material used for the study:
- SMILES: N1(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC4)cc3)cc2)CC1
- Key result
- Boiling pt.:
- 550.74 °C
- Atm. press.:
- 1 atm
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated boiling point is 550.74ºC (EPI-Suite, EPA USA/MPBPVP 1.43).
- Executive summary:
The calculated boiling point of the substance Poly-U is 550.74ºC (EPI-Suite, EPA USA/MPBPVP 1.43).
Reference
MPBPVP predicted that Poly-U has a boiling point of 550.74ºC
Description of key information
Key study. EPI-Suite, MPBPVP v1.43. The calculated value of the boiling point for the test substance is 550.74ºC.
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 550.74 °C
Additional information
Key study: The boiling point of the test substance was determined by using EPI-Suite, MPBPVP v1.43. The calculated value was 550.74ºC.
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