2,2-bis(hydroxymethyl)propionic acid

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

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.

Reference 2

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