pentasodium 4-amino-3-[{4-[(2,4-disulfonatophenyl)diazenyl]-3-methylphenyl}diazenyl]-5-hydroxy-6-[(4-nitro-2-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2021

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 EPI-Suite v 4.11, 2000 - 2012

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: S(=O)(=O)(O[Na])c5ccc(N=Nc1ccc(cc1C)N=Nc3cc(S(=O)(=O)O[Na])c2cc(S(=O)(=O)O[Na])c(c(O)c2c3N)N=Nc4ccc(N(=O)(=O))cc4S(=O)(=O)O[Na])c(S(=O)(=O)O[Na])c5

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: vapour pressure
- Unambiguous algorithm: The modified Grain method equation was used for calculation.
- Defined domain of applicability: Because an estmated boiling and melting point is available for the substance the applicablity domain is just described by the molecular weight range. With a molecular weight of 1040.75 g/mol the substance is slightly above the range of the training set (16 - 943 g/mol). The structural features of the substance are, however, covered by the training set and the substance does not contain any unusual structural element which is out of scope of the QSAR calculation.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
- Descriptor domain: 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: 349.84 °C (calculated by EPISuite)
Boiling point: 1460.75°C at 1013 hPa (calculated by EPISuite)

- Structural 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.
- Mechanistic domain: no information available
- Similarity with analogues in the training set: no information available
- Other considerations (as appropriate): no information available

6. ADEQUACY OF THE RESULT
The predicted value can be considered reliable yielding a useful result for further assessment.

Guideline:

other: REACH guidance on QSARs R.6, May 2008

Principles of method if other than guideline:

The Estimation Program Interface (EPI) Suite v 4.11 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

GLP compliance:

no

Type of method:

other: QSAR

Key result

Temp.:

25 °C

Vapour pressure:

0 Pa

Conclusions:

The QSAR determination of the vapour pressure of pentasodium 4-amino-3-[{4-[(2,4-disulfonatophenyl)diazenyl]-3-methylphenyl}diazenyl]-5-hydroxy-6-[(4-nitro-2-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 5.54 x 10-40 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.

Executive summary:

The vapour pressure of pentasodium 4-amino-3-[{4-[(2,4-disulfonatophenyl)diazenyl]-3-methylphenyl}diazenyl]-5-hydroxy-6-[(4-nitro-2-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. The estimates melting point of 349.84 °C and boiling point of 1460.75 °C (at 1013 hPa) were taken into account for estimation. Using the modified Grain method, the vapour pressure was estimated to be 5.54 x 10-40 Pa at 25 °C. The predicted value can be considered reliable yielding a useful result for further assessment.

Description of key information

The QSAR determination of the vapour pressure of pentasodium 4-amino-3-[{4-[(2,4-disulfonatophenyl)diazenyl]-3-methylphenyl}diazenyl]-5-hydroxy-6-[(4-nitro-2-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 5.54 x 10-40 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

at the temperature of:

25 °C