Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Vapour pressure

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
02/2014
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:
QSAR prediction
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Principles of method if other than guideline:
The Estimation Program Interface (EPI) Suite v4.11 includes the model MPBPWIN for estimating the vapour pressure of organic compounds. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in November 2012.
GLP compliance:
no
Type of method:
other: QSAR
Temp.:
25 °C
Vapour pressure:
41.4 Pa
Remarks on result:
other: Mean of Antoine & Grain methods

Validity of the model:

1. Defined Endpoint: Vapour pressure

2. Unambigous algorithm: The Mean of Antoine & Grain methods equation was used for calculation.

3. Applicability domain: An experimentally determined boiling point of 203°C was used for caculation. With a molecular weight of 107.16 g/mole the substance is within the applicable range of 16 - 943 g/mole.

4. Statistical characteristics: Correlation coefficient of the total test set is r2= 0.949.

5. Mechanistic interpretation: The vapour pressure is related to fugacity models describing the distribution of the substance in the environment.

Adequacy of prediction: The result for m-toluidine falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:
The QSAR determination of the vapour pressure of m-toluidine using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 41.4 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The vapour pressure of m-toluidine was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. The experimental boiling point of 203°C (at 1013 hPa) were taken into account for estimation. Using the Mean of Antoine & Grain methods, the vapour pressure was estimated to be 41.4 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.

Description of key information

The vapour pressure of m-toluidine is 0.41 hPa at 25°C.

Key value for chemical safety assessment

Vapour pressure:
0.41 hPa
at the temperature of:
25 °C

Additional information

The reported value is calculated by the QSAR estimation using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11. This vapour pressure is chosen as being worst case value with regard to the exposure assessment.

Additionally, handbook data ranked with reliability 2, 3 and 4 are presented to support this value.

p-Toluidine was assessed within the scope of the ICCA/HPV-program and a measured vapour pressure is reported. This value cannot be sufficiently validated as the study is not available.