Registration Dossier
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EC number: 212-611-1 | CAS number: 831-82-3
Melting point / freezing point
Administrative data
Link to relevant study record(s)
- Endpoint:
- melting point/freezing point
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 31-01-2018
- 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
- 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
Oc1ccc(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
- Remarks:
- QSAR model
- Type of method:
- other: QSAR model
- Key result
- Melting / freezing pt.:
- 93.04 °C
- Remarks on result:
- other: QSAR prediction
- Conclusions:
- The Melting Point of 4-phenoxy phenol was predicted as 93.04°C using EPI MPBPWIN v1.43.
- Executive summary:
The Melting Point of 4-phenoxy phenol was predicted as 93.04°C using EPI MPBPWIN v1.43. The substance was verified to fall within the molecular weight limits of the model.
Reference
The coefficient values for various chemical groups in the chemical structure of the query substance are reported in the prediction summary report (see attached).
Description of key information
The melting point prediction from QSAR model was calculated.
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 93.04 °C
Additional information
The melting point prediction from the following QSAR model was considered:
EPISuite MPBPWIN v1.43 (Melting Point predicted = 93.04°C)
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