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Diss Factsheets

Physical & Chemical properties

Melting point / freezing point

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Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
Please refer to QPRF/QMRF documentation for detailed information on model suitability.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Principles of method if other than guideline:
QSAR prediction using MPBPVP (v1.43) of EpiSuite v4.1. QSAR calculation is based on the weighted value of the adapted Jaback Method, Gold and Ogle Method and Joback; Gold, Ogle Methods.
GLP compliance:
no
Type of method:
other: QSAR calculation
Specific details on test material used for the study:
SMILES : O=C(OO)c(cccc1CL)c1
Key result
Melting / freezing pt.:
ca. 58.14 °C
Remarks on result:
other: Weighted Value
Key result
Melting / freezing pt.:
93 °C
Remarks on result:
other: Experimental MP
Melting / freezing pt.:
ca. 93.05 °C
Remarks on result:
other: Adapted Joback Method
Melting / freezing pt.:
ca. 40.68 °C
Remarks on result:
other: Gold and Ogle Method
Melting / freezing pt.:
ca. 66.87 °C
Remarks on result:
other: Joback; Gold,Ogle Methods
Conclusions:
The estimated melting point for 3-chloroperbenzoic acid (weighted value using MPBPVP v1.43) is 58.14 deg C. The experimental melting point reported in EPISuite v4.11 is 93 deg C.
Executive summary:

The estimated melting point for 3-chloroperbenzoic acid (weighted value using MPBPVP v1.43) is 58.14 deg C.  The experimental melting point reported in EPISuite v4.11 is 93 deg C.

Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Specific details on test material used for the study:
Purity not specified.
Key result
Melting / freezing pt.:
86 °C
Conclusions:
Melting point = 86 deg C
Executive summary:

Melting point = 86 deg C

Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Specific details on test material used for the study:
Purity not specified
Melting / freezing pt.:
88 - 89 °C
Conclusions:
Melting point = 88-89 deg C
Executive summary:

Melting point = 88-89 deg C

Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Specific details on test material used for the study:
Purity not specified
Melting / freezing pt.:
88 °C
Conclusions:
Melting point = 88 deg C
Executive summary:

Melting point = 88 deg C

Description of key information

Three weight-of-evidence studies reported the melting point of the test substance; results ranged from 86 to 93°C. One study estimated the melting point via (Q)SAR calculation, predicted to be 58.14°C

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
89.7 °C

Additional information