Sodium 1-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-olate

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2021-03-15

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, MODEL, IDENTIFIERS USED
The vapour pressure (VP) of Molidustat Sodium was predicted using the Estimation Program Interface (EPI) Suite version 4.11. The following parameters were taken for calculation:
• Melting point: 349.84 °C (Adapted Joback Method)
• Boiling point: 713.39 °C at 1013 hPa (Adapted Stein and Brown Method)


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

Endpoint (OECD Principle 1)
a. Endpoint:
Vapour pressure
b. Dependent variable:
Vapour pressure
Algorithm (OECD Principle 2)
a. Model or sub model name:
Individual model MPBPWIN included in the Estimation Programs Interface (EPI) Suite.
b. Model version:
MPBPWIN v1.43 included in EPI-Suite v 4.11, 2000 - 2012
c. Reference to QMRF:
QMRF Currenta: 2011-08-08
d. Predicted value (model result):
Vapour pressure: 5.79 x 10-15 Pa at 25 °C.
e. Predicted value (comments):
No information available.
f. 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.
g. 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: 349.84 °C (Adapted Joback Method)
• Boiling point: 713.39 °C at 1013 hPa (Adapted Stein and Brown Method)


5. APPLICABILITY DOMAIN
a. Domains:
i. Molecular weight:
With a molecular weight of 336.28 g/mol Molidustat Sodium 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.
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
The uncertainty of the prediction (OECD principle 4)
Molidustat Sodium is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).
No information available.


6. ADEQUACY OF THE RESULT
Regulatory purpose:
The data may be used under any regulatory purpose.
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.
Outcome:
The prediction of vapour pressure yields a useful result for further evaluation.
Conclusion:
The result is considered as useful for regulatory purposes.

Qualifier:

equivalent or similar to guideline

Guideline:

other: QSAR Derivation

Key result

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

0 Pa

Conclusions:

Using the modified Grain method, the vapour pressure was estimated to be:
5.79 x 10-15 Pa at 25 °C.

Executive summary:

The vapour pressure (VP) of Molidustat Sodium was predicted using the Estimation Program Interface (EPI) Suite version 4.11. The following parameters were taken for calculation:

•       Melting point: 349.84 °C (Adapted Joback Method)

•       Boiling point: 713.39 °C at 1013 hPa (Adapted Stein and Brown Method)

Using the modified Grain method, the vapour pressure was estimated to be:

5.79 x 10-15 Pa at 25 °C.

Description of key information

The vapour pressure (VP) of Molidustat Sodium was predicted using the Estimation Program Interface (EPI) Suite version 4.11. The following parameters were taken for calculation:

•       Melting point: 349.84 °C (Adapted Joback Method)

•       Boiling point: 713.39 °C at 1013 hPa (Adapted Stein and Brown Method)

Using the modified Grain method, the vapour pressure was estimated to be:

5.79 x 10-15 Pa at 25 °C.

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C