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Melting point / freezing point

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Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Qualifier:
according to
Guideline:
other: no guideline available (handbook data)
Principles of method if other than guideline:
Not specified
GLP compliance:
no
Specific details on test material used for the study:
Not specified
Key result
Melting / freezing pt.:
ca. 84 °C
Conclusions:
The melting point of 4-Phenoxyphenol is 84°C.
Executive summary:

The melting point of 4-Phenoxyphenol is 84°C.

Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 AND MODEL
EPI Suite version 4.11
MPBPWIN v1.43

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Defined endpoint: Melting Point
- Methodology: MPBPWIN estimates melting point by two different methods.  
The first is an adaptation of the Joback group contribution method for melting point (Joback, 1982; Reid et al; 1987) and the second is a simple Gold and Ogle method suggested by Lyman (1985). The original Joback methodology used a data set of 388 compounds to derive 41 chemical structure group descriptors via multiple linear regression (Joback, 1982).  The Joback adaptation in MPBPWIN is an extension of the original method to include the same groups as in the adapted Stein and Brown boiling point method.
The second estimation method (Gold and Ogle, 1969), simply relates melting point (Tm) to boiling point (Tb) as follows (both values in K): Tm  =  0.5839 Tb
MPBPWIN averages the adapted Joback and the Gold and Ogle estimates and reports the average estimate as well as both individual estimates.


4. APPLICABILITY DOMAIN
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Descriptor domain: there is no universally accepted definition of model domain. users may wish to consider :
1 - The possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds [16 – 1 238 mg/mol]
2- And/or that have more instances of a given fragment than the maximum for all training set compounds.  
3- It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed.
- Other considerations: MPBPWIN applies a "cut-off" MP at approximately 350 deg C; that is, any MP estimate above 350 deg C is reduced to 350 deg C
- Similarity with analogues in the training set: the MPBPWIN training and validation datasets can be downloaded from the Internet at: http://esc.syrres.com/interkow/EpiSuiteData.htm

5. Reference
Gold, P.I. and Ogle, G.J.  1969.  Estimating thermophysical properties of liquids. Part 4 - Boiling, freezing and triple-point temperatures. Chem. Eng. 76: 119
Joback, K.G.   1982.   A Unified Approach to Physical Property Estimation Using Multivariate Statistical Techniques.  Stevens Institute of Technology, submitted to the Dept. of Chem. Eng. for M.S. Degree at the Massachusetts Institute of Technology in June 1984. Reid, R.C., Prausnitz, J.M. and Poling, B.E.  1987.   The Properties of Gases and Liquids. Fourth edition.  NY: McGraw-Hill, Inc., Chapter 2.
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite version 4.11
- Model(s) used: MPBPWIN v1.43 (2000)
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
Melting / freezing pt.:
ca. 93.04 °C
Remarks on result:
other: QSAR predicted value

MPBPWIN predicted that 4 -Phenoxyphenol has a Melting Point = 93.04°C

Conclusions:
MPBPWIN predicted that 4 -Phenoxyphenol has a Melting Point = 93.04°C
Executive summary:

MPBPWIN predicted that 4 -Phenoxyphenol has a Melting Point = 93.04°C

Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
1. SOFTWARE AND MODEL
OPERA-Model for Melting Point
OPERA v1.5

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF_MeltingPoint_PhenoxyPhenol-OPERA_Q17-11-0015

4. APPLICABILITY DOMAIN
See QMRF_MeltingPoint_PhenoxyPhenol-OPERA_Q17-11-0015
Guideline:
other:
Version / remarks:
REACH guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: OPERA-model for Melting Point
- Model(s) used: v1.5 (2016)
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
Melting / freezing pt.:
ca. 87.2 °C
Remarks on result:
other: QSAR predicted value

OPERA predicted that 4 -Phenoxyphenol has a Melting point = 87.2°C

Conclusions:
OPERA predicted that 4 -Phenoxyphenol has a Melting point = 87.2°C
Executive summary:

OPERA predicted that 4 -Phenoxyphenol has a Melting point = 87.2°C

Description of key information

One Experimental Data was identified for Phenol, 4-Phenoxy, the melting point is 84°C. This study has a Klimisch cotation 2 and it is an handbook value.

QSAR prediction predicted that 4 -PhenoxyPhenol has a Melting Point:

  • 87.2°C with OPERA
  • 93.04°C with MPBPWIN

These values being close to the experimental value, the experimental value is the Key value.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
84 °C

Additional information