2,2-bis(hydroxymethyl)propionic acid

Boiling point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

1. SOFTWARE: Danish (Q)SAR Database

2. MODEL (incl. version number): 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

Boiling pt.:

301.05 °C

Atm. press.:

ca. 1 Bar

Remarks on result:

other: QSAR prediced (EPI MPBPVP) model

Conclusions:

Within the Danish (Q)SAR Database report for the test item, a boiling point of 301.5 °C is reported.

Executive summary:

Within the Danish (Q)SAR Database report for the test item, an boiling point of 204.2°C is reported, using the EPI MPBPVP model.

Reference 2

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2013-05-13

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Remarks:

Screening on thermal stability via thermogravimetic analyis

Qualifier:

no guideline followed

Principles of method if other than guideline:

Thermal screening: TGA (thermogravic analysis) followed by FTIR analysis

GLP compliance:

no

Type of method:

other: Thermal screening: TGA (thermogravic analysis) followed by FTIR analysis

Specific details on test material used for the study:

- Analytical purity: > 98% GC purity
- Lot/batch No.: 561058
- Storage condition of test material: room temperature

Key result

Boiling pt.:

> 270 °C

Atm. press.:

101.3 kPa

Decomposition:

yes

Remarks on result:

not determinable

Remarks:

No boiling point under 270 °C was detected. FTIR analysis of the test sample showed decomposition. Decomposition at elevated temperatures was also observed in the test for the melting point. These tests show that it is not possible to analyse the boiling point of Bis-MPA due to decomposition occurring upon melting. When searching the literature, there are no values for boiling point of Bis-MPA.

Conclusions:

No experimental boiling point for Bis-MPA can be determined.

Executive summary:

In an experimental study using TGA (thermogravimetic analysis) with FT-IR analysis, Bis-MPA was shown to decompose by the formation of esters. Hence no experimental boiling point can be determined.

Description of key information

In an experimental study using TGA (thermogravimetic analysis) with FT-IR analysis, Bis-MPA was shown to decompose by the formation of esters. Hence no experimental boiling point can be determined.

Within the Danish (Q)SAR Database report for the test item, a boiling point of 301.5 °C is calculated, using the EPI MPBPVP model (supportive information).

Key value for chemical safety assessment

Temperature of decomposition (state purity):

290 °C

Additional information

TGA test heating from 30 – 270 °C was performed. After the experiment a FTIR test was performed on the residue and it showed a lot of esters, indicative of decomposition.