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Diss Factsheets

Physical & Chemical properties

Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting 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 limited documentation / justification
Remarks:
Danish (Q)SAR Database
Justification for type of information:
1. SOFTWARE: Danish (Q)SAR Database

2. MODEL: EPI MPBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C(=O)(O)C(C)(CO)CO



Qualifier:
no guideline followed
Specific details on test material used for the study:
SMILES (used for QSAR prediction): C(=O)(O)C(C)(CO)CO
Test no.:
#1
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 mm Hg
Remarks on result:
other: QSAR prediced (EPI MPBPVP v.1.43) model
Conclusions:
Within the Danish (Q)SAR Database report for the test item, an vapour pressure of 0.00000124 mm Hg (0.00016 Pa) is reported, using the EPI MPBPVP model.
Executive summary:

Within the Danish (Q)SAR Database report for the test item, an vapour pressure of 0.00000124 mm Hg (0.00016 Pa) is reported, using the EPI MPBPVP model.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Remarks:
estimated by calculation
Adequacy of study:
key study
Study period:
2009-12-01
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 limited documentation / justification
Remarks:
The vapour pressure has been calculated with two different calculation programs. According to “Endpoint specific guidance R.7.1.5.3” SPARC and MPBPWIN are recommended as calculation programs for vapour pressure.
Justification for type of information:
Vapour pressure was predicted to be below 1.0 Pa and is therefore experimentally very difficult to perform. Therefore, two different programs were used to estimate the vapour pressure by calculation. The highest value is reported.
Principles of method if other than guideline:
The vapour pressure has been calculated with two different calculation programs.
According to “Endpoint specific guidance R.7.1.5.3” SPARC and MPBPWIN are recommended as calculation programs for vapour pressure.
GLP compliance:
no
Type of method:
other: calculation
Specific details on test material used for the study:
Calculation method, hence no physical Bis-MPA was used
Key result
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
0.001 Pa
Remarks on result:
other: Calculation method SPARC
Test no.:
#2
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: Calculation method MPBPWIN (v1.43) Modified Grain method
Conclusions:
The vapour pressure of Bis-MPA is estimated to be 0.00058 Pa at 25 °C using SPARC calculation method.
Executive summary:

Using two different calculation programs according to "Endpoint specific guidance R.7.1.5.3" and reporting the higher value, the vapour pressure of Bis-MPA was estimated to be 0.00058 Pa at 25 °C.

Description of key information

The vapor pressure of Bis-MPA was calculated to be 0.00058 Pa at 25 °C using the SPARC method (Backmann, 2010).


As supportive infomation, the vapour pressure of the Danish (Q)SAR Database was calculated. The test item has a predicted vapour pressure of 0.00000124 mm Hg (0.00016 Pa), using the EPI MPBPVP model.

Key value for chemical safety assessment

Vapour pressure:
0.001 Pa
at the temperature of:
25 °C

Additional information