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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Boiling point

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
Accepted and reliable QSAR prediction
Guideline:
other: REACH guidance on QSARS R6 2008
Guideline:
other: Guidance on information requirements and chemical safety assessment chapter R7a endpoint specific guidance
Principles of method if other than guideline:
MPBPWIN, v.1.43
GLP compliance:
no
Type of method:
other: MPBPWIN, v.1.43
Key result
Boiling pt.:
ca. 357.9 °C
Atm. press.:
ca. 1 atm

Validity of model:

1. Defined Endpoint:: boiling point

2. Unambigous algorithm: adaptation of the Stein and Brown method: boiling point is calculated by adding group increment values.

3. Applicability domain: There is no real applicability domain defined but the applicability is expected to be better for molecular weights within in the test set (16,04 - 959,17) and for substances with the same functional groups or structural features as the test set.

4. Statistical characteristics: N = 5890, the coefficient of determination, R2 = 0,935 5. Mechanistic interpretation: related to stuctures/functional groups in the molecule affecting the melting point.

Adequacy of the prediction: the substance hp-BSA falls within the applicability domain described above (molecular weight = 346.47 and the substance does not contain any other functional groups than the ones in the test set) and, therefore, the predicted value can be considered reliable taking into account that the standard deviation error of prediction is 22 deg C

Conclusions:
The boiling point of N-n-(2-hydroxylpropyl) benzene sulfonamide is 357.9 °C
Executive summary:

The Boiling point was calculated by the QSAR modelling tool EPI suite, v 4.10 edited by EPA. The model which was used is the MPBPWIN v 1.43: Boiling point is the average of the boiling points obtained by the Adapted Stein and Brown Method . The Boiling point of N-n-(2-hydroxypropyl)benzene sulfonamide is 357.9 °C

Description of key information

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
357.9 °C

Additional information