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Vapour pressure

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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:
In accordance with REACH Regulation Annex XI, studies on vapour pressure do not need to be conducted as measurement is technically not feasible. Standard test methods, according to OECD guideline 104, are able to measure vapour pressure from 10 x 10-10 Pa to 10 x 105 Pa. Predicted vapour pressure for the substance is below 10 x 10-10 Pa. Full details on the vapour pressure predictions are provided in the attached QPRF and associated QMRFs.
Principles of method if other than guideline:
- Software tool(s) used including version: EPISuite v.4.11 and SPARC v6.0
- Model(s) used: MPBPVP v1.43 and SPARC v6.0
- Model description: see fields 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for non-standard information' and 'Attached justification'
Type of method:
other: QSAR
Key result
Temp.:
25 °C
Vapour pressure:
>= 0 - <= 0 Pa

Table 1:Vapour pressure predictions

Model   Sub-Model  SMILES

Vapour Pressure (mm Hg) 

 Vapour Pressure (Pa)

 Comments

 EPIWeb v4.11

 MPBPVP 1.43

CCCCCCCCCC=CCCCCCCCCNC(=O)Nc2ccc(C)c(NC(=O)NC1CCCCC1)c2

 4.61E-17

 6.15E-15

Modified grain method

BP: 712.60 °C (estimated) and MP: 311.91 °C (estimated)

 SPARC v6.0

 -

 -

3.66E-21 

EPIWeb v4.11 

 MPBPVP 1.43

CCCCCCCCCC=CCCCCCCNC(=O)Nc4ccc(C)c(NC(=O)NC1CCCCC1NC(=O)Nc3cccc(NC(=O)NC2CCCCC2)c3C)c4

 1.49E-27

 1.98E-25

Modified grain method

BP: 1074.25 °C (estimated) and MP: 349.84 °C (estimated)

 SPARC v6.0

 -

 -

 1.14E-35

 

Selected VP: 1.14E-35 – 6.15E-15 Pa 

Conclusions:
The vapour pressure of the test item was determined by QSAR modelling using two models, SPARC v6.0 and EPISuite v4.11; MPBPVP v1.43, to be in the range 1.14E-35 – 6.15E-15 Pa.
Executive summary:

The vapour pressure of the test item was determined by QSAR modelling using two models, SPARC v6.0 and EPISuite v4.11; MPBPVP v1.43, to be in the range 1.14 x 10 -35 to 6.15 x 10 -15 Pa. Standard test methods, according to OECD guideline 104, are able to measure vapour pressure from 10 x 10-10 Pa to 10 x 105 Pa. Predicted vapour pressure for the substance is below 10 x 10-10 Pa, therefore QSAR modelling has been performed for this endpoint.

Description of key information

The vapour pressure of the test item was determined by QSAR modelling using two models, SPARC v6.0 and EPISuite v4.11; MPBPVP v1.43, to be in the range 1.14E-35 – 6.15E-15 Pa.

Key value for chemical safety assessment

Additional information

The vapour pressure of the test item was determined by QSAR modelling using two models, SPARC v6.0 and EPISuite v4.11; MPBPVP v1.43, to be in the range 1.14 x 10-35 to 6.15 x 10-15 Pa. Standard test methods, according to OECD guideline 104, are able to measure vapour pressure from 10 x 10-10 Pa to 10 x 105 Pa. Predicted vapour pressure for the substance is below 10 x 10-10 Pa, therefore QSAR modelling has been performed for this endpoint.