Registration Dossier

Physical & Chemical properties

Boiling point

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
2004
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Principles of method if other than guideline:
Method followed unknown, data from handbook
GLP compliance:
not specified
Type of method:
other: no data
Key result
Boiling pt.:
>= 154 - <= 155 °C
Atm. press.:
1 013.5 hPa

None

Conclusions:
The boiling point of the test item was reported to be 154 - 155 °C.
Executive summary:

According to the ECHA guidance IR/CSA R7a (May 2008) the handbook Sax's Dangerous Properties of Industrial Materials is regarded as reliable literature source and was taken into account in this weight of evidence approach. The Sax's reports the boiling point to be 154-155 °C at 1013.25 hPa.

Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
1954
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Documentation insufficient for assessment: Method followed unknown
Principles of method if other than guideline:
Method followed unknown
GLP compliance:
not specified
Type of method:
other: no data
Key result
Boiling pt.:
>= 158 - <= 159 °C
Atm. press.:
1 atm

None

Conclusions:
The boiling point of the test item was determined to be 158 - 159 °C.
Executive summary:

Pines H, Hoffman NE and Ipatieff VN, 1954, reports the boiling point of the test item to be 158 – 159°C.

Description of key information

The boiling point  was determined on weight of evidence approach to be 163 °C.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
163 °C

Additional information

The available data was evaluated in a weight of evidence approach.

Toxicoop, 2018 

A study was conducted according to OECD TG 104, Regulation (EC) No 440/2008 method A.4 and OPPTS 830.7950 to determine the vapour pressure of the test item. The vapour pressure of the test item was determined at temperatures between 27 and 42 °C using the effusion method (Knudsen cell). For the evaluation the vapour pressure values in the range of 27 to 42 °C were used. The boiling point of the test item was calculated using the Antoine equation and the vapour pressure data of the test item. The boiling point was calculated by extrapolation of the measured vapour pressure curve. The boiling point was calculated to be 163 °C at 1013.25 hPa.

 

QSAR calculation

The boiling point was calculated using MPBPwinv1.43 as part of EPISuite v4.11 from US Environmental Protection Agency. Using MPBPwinv1.43 the boiling point of the test item was calculated to be 151 °C at 1013.25 hPa (EPI Suite, 2014).

 

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to the study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Handbook Sax's Dangerous Properties of Industrial Materials

According to the ECHA guidance IR/CSA R7a (May 2008) the handbook Sax's Dangerous Properties of Industrial Materials is regarded as reliable literature source and was taken into account in this weight of evidence approach. The Sax's reports the boiling point to be 154-155 °C at 1013.25 hPa.

Publication 

Pines H, Hoffman NE and Ipatieff VN, 1954, reports the boiling point of the test item to be 158 – 159°C.

Conclusion

All available data reports the boiling point in the same range of 150-154 °C for the main constituent.

The vapour pressures and boiling points of a substance are affected by the presence of dissolved other compounds, the degree of effect depending on the concentration of the other compounds. The presence other compound decreases the mole fraction of the main constituent and the “solution's” volatility, and thus raises the normal boiling point in proportion to the concentration of the solutes. This effect is known as boiling point elevation. 

The item is a multi-constituent substance and the available data support the boiling point elevation effect. The literature references and QSAR for the main constituents reports a boiling point in range of 150-159 °C. 

The boiling point value calculated form the vapour pressure data of the test item was calculated to be 163 °C and thus, is as expected higher than the reported values for the pure main constituent.

Thus, this value was regarded as most reliable source in this weight of evidence approach as the purity of the test item as well as the method parameter was well documented.

In conclusion, 163°C at 1013.25 hPa was chosen as key value for the chemical safety assessment.