Tetralithium 5,5'-[vinylenebis[(3-sulphonato-4,1-phenylene)azo]]bis[3-methylsalicylate]

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

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
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 modified Grain method

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
a. Input for prediction: A SMILES notation 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.
b. Descriptor values: As the substance is a solid, the model uses the melting point and the boiling point for estimation:
The following parameters were applied:
- Melting point: 147 °C at 1013 hPa (experimentally determined, Bayer, 2018)
- Boiling point: 1109.75 °C at 1013 hPa (calculated by MPBPWIN)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
a. Defined endpoint: Vapour pressure
b. Unambigous algorithm: The modified Grain method was used for calculation.
c. Applicability domain: With a molecular weight of 720.40 g/mol the substance is within the applicable range of 16 - 943 g/mol. 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.
EPI-Suite is in general able to estimate vapour pressure values for ionic compounds. As an example the salt compound Propanoic acid, 2,2,3,3-tetrafluoro-, sodium salt (CAS no. 22898-01-7) is enlisted in the Syracuse Research Corporation database, Appendix F of the MPBPWIN. However, the model does not discriminate between different alkali metal counter ions and the exchange of those does not subsequently lead to different outcomes. Therefore, the lithium salt Bayscript Gelbkomponente lies well within the applicability domain of the model.
d. Statistical characteristics : Correlation coefficient of the total test set is r2= 0.949.
e. Mechanistic interpretation : The vapour pressure is related to fugacity models describing the distribution of the substance in the environment.
f. The uncertainty of the prediction (OECD principle 4):
Bayscript Gelbkomponente 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 720.40 g/mol Bayscript Gelbkomponente is within the range of the training set (16 -– 943 g/mol).
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.
EPI-Suite is in general able to estimate vapour pressure values for ionic compounds. As an example the salt compound Propanoic acid, 2,2,3,3-tetrafluoro-, sodium salt (CAS no. 22898-01-7) is enlisted in the Syracuse Research Corporation database, Appendix F of the MPBPWIN. However, the model does not discriminate between different alkali metal counter ions and the exchange of those does not subsequently lead to different outcomes. Therefore, the lithium salt Bayscript Gelbkomponente lies well within the applicability domain of the model.
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 Bayscript Gelbkomponente 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.

Qualifier:

according to guideline

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 vapour pressure 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

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Modified Grain Method

Validity of the model:

1. Defined Endpoint: Vapour pressure

2. Unambigous algorithm: The modified Grain method was used for calculation.

3. Applicability domain: An experimental melting and an estimated boiling point is available. For Bayscript Gelbkomponente the applicablity domain is described by the molecular weight range. With a molecular weight of 720.40 g/mol the substance is within the applicable range of 16 - 943 g/mol.

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 Bayscript Gelbkomponente 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 vapour pressure of Bayscript Gelbkomponente using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 2.24 x 10E-28 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.

Executive summary:

The vapour pressure of Bayscript Gelbkomponente was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. The experimental melting point of 147 °C and calculated boiling point of 1109.75 °C (at 1013 hPa) were taken into account for estimation. Using the modified Grain method, the vapour pressure was estimated to be 2.24 x 10^-28 Pa at 25°C.

EPI-Suite is in general able to estimate vapour pressure values for ionic compounds. As an example the salt compound Propanoic acid, 2,2,3,3-tetrafluoro-, sodium salt (CAS no. 22898-01-7) is enlisted in the Syracuse Research Corporation database, Appendix F of the MPBPWIN. However, the model does not discriminate between different alkali metal counter ions and the exchange of those does not subsequently lead to different outcomes. Therefore, the lithium salt Bayscript Gelbkomponente lies well within the applicability domain of the model.

The predicted value can be considered reliable yielding a useful result for further assessment.

Description of key information

The vapour pressure of Bayscript Gelbkomponente was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. The experimental melting point of 147 °C and calculated boiling point of 1109.75 °C (at 1013 hPa) were taken into account for estimation. Using themodified Grain method, the vapour pressure was estimated to be 2.24 x 10^-28 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

EPI-Suite is in general able to estimate vapour pressure values for ionic compounds. As an example the salt compound Propanoic acid, 2,2,3,3-tetrafluoro-, sodium salt (CAS no. 22898-01-7) is enlisted in the Syracuse Research Corporation database, Appendix F of the MPBPWIN. However, the model does not discriminate between different alkali metal counter ions and the exchange of those does not subsequently lead to different outcomes. Therefore, the lithium salt Bayscript Gelbkomponente lies well within the applicability domain of the model.