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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:
key study
Study period:
July 27, 2012 - September 18, 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Comparable to guideline study (OECD102) with acceptable restrictions
Qualifier:
according to
Guideline:
EU Method A.1 (Melting / Freezing Temperature)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 102 (Melting point / Melting Range)
Deviations:
no
GLP compliance:
no
Type of method:
thermal analysis
Decomposition:
yes
Decomp. temp.:
>= 180 °C

In all three measurements a broad exothermal effect could be observed in a temperature range of 190 – 360 °C with a decomposition energy of -190 J/g (mean value). In all three measurements a mass loss of approximately 68 % could be observed.

Table: Results on melting and boiling point

No.

Sample weight / mg

Start of effect / °C

Energy /
J/g

Remark

PN4233

13.94

200

-190 (exothermal)

PN4242

10.58

210

-170 (exothermal)

PN4262

12.04

190

-210(exothermal)

Conclusions:
According to OECD Test Guidelines 102 and 103, and EC No. 440/2008 Part A. Method A.1. and A.2., the test item 7-Aminocephalosporanic acid has no melting and no boiling point at atmospheric pressure (1013 hPa). It decomposes firstly at a temperature of 180 °C.
Executive summary:

According to OECD Test Guidelines 102 and 103, and EC No. 440/2008 Part A. Method A.1. and A.2., the test item 7-Aminocephalosporanic acid has no melting and no boiling point at atmospheric pressure (1013 hPa). It decomposes firstly at a temperature of 180 °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 (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
QSAR prediction. The application domain is organic chemicals. Information on the performance, development and application are found under the Help tab of the program. See also https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface
Qualifier:
no guideline followed
Principles of method if other than guideline:
The melting point is estimated by two different methods; the first is the Joback Group Contribution Method, and the second is a Gold and Ogle method.
GLP compliance:
no
Type of method:
other: QSAR calculation
Melting / freezing pt.:
305 °C
Remarks on result:
other: This is the selected melting point by the programme.
Conclusions:
The melting temperature was calculated to 305 °C.
Executive summary:

The melting temperature was calculated to 305 °C by the MPBPVP v1.43 programme.

Description of key information

The test item decomposes at >=180 °C.

The calculated melting temperature is 305 °C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
305 °C

Additional information