Propanamide, N-[2-(4-phenoxyphenoxy)ethyl]-

Melting point / freezing point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

melting point/freezing point

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

15-02-2018

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 limited documentation / justification

Remarks:

No QPRF is provided as model output

Justification for type of information:

1. SOFTWARE
EPISuite MPBPWIN v1.43

2. MODEL (incl. version number)
MPBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1(OCCNC(=O)CC)ccc(Oc2ccccc2)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached document taken directly from the help file of MPBPWIN v1.43

5. APPLICABILITY DOMAIN
Please refer to the attached document taken directly from the help file of MPBPWIN v1.43

6. ADEQUACY OF THE RESULT
No QPRF report was provided by the tool but the query substance falls within the applicability domain of the model.

Qualifier:

no guideline followed

Principles of method if other than guideline:

The melting point value was predicted using EPISuite MPBPWIN v1.43. This tool performs the prediction using two different methods.
1) An adaptation of the Joback group contribution method for melting point (Joback, 1982; Reid et al; 1987)
2) A simple Gold and Ogle method suggested by Lyman (1985).

Please refer to the following document (attached) for further information about the QSAR methodology: MPBPWIN v1.43 - model methodology and validation.pdf

GLP compliance:

no

Type of method:

other: QSAR method

Melting / freezing pt.:

185.16 °C

Remarks on result:

other: QSAR result

The coefficient values for various chemical groups in the chemical structure of the query substance are reported in the prediction summary report (see attached).

Conclusions:

The Melting Point of propanamide, N-[2-(4-phenoxyphenoxy)ethyl]- was predicted as 185.16°C using EPI MPBPWIN v1.43.

Executive summary:

The Melting Point of propanamide, N-[2-(4-phenoxyphenoxy)ethyl]-was predicted as 185.16°C°C using EPI MPBPWIN v1.43. The substance was verified to fall within the molecular weight limits of the model.

Reference 2

Endpoint:

melting point/freezing point

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

supporting study

Study period:

15-02-2018

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 limited documentation / justification

Remarks:

The two category members (structural analogues) used are highly similar to the query susbtance.

Justification for type of information:

1. SOFTWARE
OECD QSAR Toolbox

2. MODEL (incl. version number)
OECD QSAR Toolbox v3.4.0.17

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1(OCCNC(=O)CC)ccc(Oc2ccccc2)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached document taken directly from the help file of MPBPWIN v1.43

5. APPLICABILITY DOMAIN
Please refer to the attached document taken directly from the help file of MPBPWIN v1.43

6. ADEQUACY OF THE RESULT
No QPRF report was provided by the tool but the query substance falls within the applicability domain of the model.

Qualifier:

no guideline followed

Principles of method if other than guideline:

Extract taken from the prediction report generated using OECD QSAR Toolbox:

Toxicity of the target chemical (53.2 °C) is predicted from category members using read-across based on 2 values within the range 53.0 - 53.5 °C from 2 nearest neighbours compared by prediction descriptors. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category.

GLP compliance:

no

Type of method:

other: Read-across (Category approach)

Melting / freezing pt.:

53.2 °C

Remarks on result:

other: Read-Across result

Please refer to the attached prediction report for further details

Conclusions:

Toxicity of the target chemical (53.2 °C) is predicted from category members using read-across based on 2 values within the range 53.0 - 53.5 °C from 2 nearest neighbours compared by prediction descriptors.

Executive summary:

Toxicity of the target chemical (53.2 °C) is predicted from category members using read-across based on 2 values within the range 53.0 - 53.5 °C from 2 nearest neighbours compared by prediction descriptors. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. O

Description of key information

The geometric mean of the melting point predictions from two QSAR models was calculated.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:

99.34 °C

Additional information

The geometric mean of the melting point predictions from the following two QSAR models was considered:

a) EPISuite MPBPWIN v1.43 (Melting Point predicted = 185.16°C)

b) OECD QSAR Toolbox v3.4.0.17 (Melting Point predicted = 53.2°C)