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Boiling point

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Reference
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
Individual model MPBPWIN included in the Estimation Programs Interface (EPI) Suite.

2. MODEL (incl. version number)
MPBPWIN v1.43 included in EPISuite v 4.11, 2000 - 2012
The adapted Stein and Brown Method was used. MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987).  The Stein and Brown (1994) method is a group contribution QSAR (quantitative structure activity relationship) method that calculates boiling point (Tb) of a compound by adding group increment values according to the relationship:

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
a. Input for prediction: A SMILES NOTATION/CAS NUMBER was entered in the initial data entry screen. In the structure window, the molecular weight, structural formula and the structure of the input SMILES notation is shown. If available, experimental determined values of melting point and boiling point are taken for input.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
a. Defined endpoint: Vapour pressure
b. Unambigous algorithm: The adapted Stein and Brown Method was used for calculation.
c. Applicability domain: With a molecular weight of 320.34 g/mole the substance is within the applicable range of 16-959 g/mole. Regarding the structure, the fragment descriptors used by the program for the estimation of the boiling point are complete and listed in Appendix F of the MPBPWIN help file.
d. The uncertainty of the prediction (OECD principle 4):
Solvent red 179 is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.

5. APPLICABILITY DOMAIN
a.Domains:
i. Molecular weight: With a molecular weight of 320.35 g/mole the solvent red 179 is within the range of the training set (16-943 g/mole).
ii. Structural fragment domain: Regarding the structure, the fragment descriptors used by the program for the estimation of the boiling point are complete and listed in Appendix F of the MPBPWIN help file.
iii. Mechanism domain: No information available
iv. Metabolic domain, if relevant: not relevant
b. Structural analogues: NO INFORMATION AVAILABLE
c. Considerations on structural analogues: NO INFORMATION AVAILABLE

6. ADEQUACY OF THE RESULT
a. Regulatory purpose: The data may be used under any regulatory purpose.
b. Approach for regulatory interpretation of the model result: If no experimental data are available the estimated value may be used to fill data gaps needed for hazard and risk assessment. Further the value is used for other calculations.
c. Outcome: The prediction of vapour pressure yields a useful result for further evaluation.
d. Adequacy of prediction: The result for solvent red 179 falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
e. Conclusion: The result is considered as useful for regulatory purposes.
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Principles of method if other than guideline:
The Estimation Program Interface (EPI) Suite v4.11 includes the model MPBPWIN for estimating the boiling point of organic compounds. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in November 2012.
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
- Related to pure substance
- Smiles Code: O=C(N(c(c(c(ccc1)cc2)c1N=3)c2)C3c(c4c(ccc5)cc6)c6)c45
- Molecular mass: 320.35 g/mole
Key result
Boiling pt.:
535 °C
Remarks on result:
other: Adapted Stein and Brown Method

Validity of the model:

1. Defined Endpoint: Boiling point

2. Unambigous algorithm: The adapted Stein and Brown Method was used for calculation, which estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987).  The Stein and Brown (1994) method is a group contribution QSAR (quantitative structure activity relationship) method that calculates boiling point (Tb) of a compound by adding group increment values according to the relationship:

3. Applicability domain: The applicablity domain is just described by the molecular weight range. With a molecular weight of 320.35 g/mole the substance is within the applicable range of 16-943 g/mole.

4. Statistical characteristics: Correlation coefficient of the total test set is r2= 0.949.

5. Mechanistic interpretation: The vapour pressure is related to fugacity models describing the distribution of the substance in the environment.

Adequacy of prediction: The result for solvent red 179 falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:
The QSAR determination of the boiling point of solvent red 179 using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 535 °C. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The boiling point of solvent red 179 was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. Using the adapted Stein and Brown Method, the boiling point was estimated to be 535°C. The predicted value can be considered reliable yielding a useful result for further assessment.

Description of key information

The boiling point of 14H-benz[4,5]isoquino[2,1-a]perimidin-14-one is specified as 535 °C.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
535 °C

Additional information

The determination of the boiling point was carried out according to OECD 103 in a test device up to a maximum temperature of 300 °C. Due the relatively high melting point (257 °C) the experimental determination of the boiling point was only performed up to 260°C. Therefore a weight-of-evidence approach was undertaken using boiling point was determined using a QSAR.

The boiling point of 14H-benz[4,5]isoquino[2,1-a]perimidin-14-one is 535 °C.