N-(2-hydroxypropyl)benzenesulphonamide

Melting point / freezing point

Link to relevant study record(s)

Reference

Endpoint:

melting point/freezing point

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2017

Reliability:

2 (reliable with restrictions)

Justification for type of information:

Genarally accepted software tool

Guideline:

other: REACH guidance on QSARS R6,2008

Guideline:

other: Guidance on information requirements and chemical safety assessment chapter R7a.Endpoint specific guidance R7.1.2 melting/freezing point

Principles of method if other than guideline:

MPBPWIN v 1.43: Estimation based on the structure of the molecule. Adaptation of the adapted Joback method.

GLP compliance:

no

Melting / freezing pt.:

ca. 95 °C

Atm. press.:

ca. 1 atm

Validity of model: 1. Defined endpoint: melting point

2. Unambigous algorithm: averages the adapted Joback and the Gold and Ogle estimates by reporting a suggested melting point based upon the two individual estimates and several criteria. If the difference between both estimated melting points is small (<30K) the suggested MP is the average. When there is larger difference, it decides which estimate is more likely to be accurate and "weights" the suggested MP accordingly. In this case the result obtained from the Joback method is used.

3. Applicability domain: There is no real applicability domain defined. But the applicability is expected to be better for chemicals with a molecular weight between 16,04 and 1238,19 (molecular weight range of training set) and to chemicals with no other functional groups or structural features than the chemicals in the training set.

4. Statistical characteristics: N = 10051 and the coefficient of determination is 0,63.

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 molecules present in the test set) and, therefore, the predicted value can be considered reliable.

Conclusions:

The melting point of N-n-(2hydroxypropyl)benzene sulfonamide is 95 °C.

Executive summary:

The melting 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 model. The estimate melting point of N-n-(2hydroxypropyl)benzene sulfonamide is 95°C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:

95 °C