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Physical & Chemical properties

Explosiveness

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Administrative data

Endpoint:
explosiveness
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Please refer to the attached expert statement.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: derogation statement
Title:
Unnamed
Year:
2011
Report Date:
2011

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs R.6, Mai 2008
Principles of method if other than guideline:
(a) The assessment of reactive groups in the molecule was performed according to the data and principles described comprehensively in the literature (Bretherick, 2007).
(b) Calculations of thermodynamic properties of the active substance were estimated using Benson’s method of group additivity. For this purpose, the computer programme CHETAH (8.0) was utilised (ASTM, 2005).
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: crystalline

Results and discussion

Small-scale preliminary testsopen allclose all
Parameter:
other: More sensitive to shock than m-dinitrobenzene
Remarks:
migrated information
Remarks on result:
not measured/tested
Parameter:
other: More sensitive to friction than m-dinitrobenzene
Remarks:
migrated information
Remarks on result:
not measured/tested
Parameter:
other: Explosive under influence of flame
Remarks:
migrated information
Remarks on result:
not measured/tested
Parameter:
other: Explosive (not specified)
Remarks:
migrated information
Remarks on result:
negative (not further specified)

Any other information on results incl. tables

Structural aspects:

Initially, it can be stated that test item does not contain any typically reactive structural groups that would indicate a tendency of violent decomposition.

Maximum heat of Decomposition:

Test item: -371 cal/g

This is a measure of the energy to be released from the material itself, and has been shown to be highly correlated with the tendency of a material to deflagrate or detonate. A high rating is assigned by CHETAH if the calculated maximum enthalpy of decomposition is more exothermic than 700 cal/g (2929 J/g).

Difference between Heat of Combustion and Heat of Decomposition:

Test item: -7791 cal/g

The heat of combustion for the test item was calculated at -8162 cal/g. Since the heat of decomposition is much lower (see above), this can be seen as an indication of a low tendency to be explosive.

Oxygen Balance:

Test item: -262.5 %

A compound with exactly the amount of oxygen required for total combustion has an oxygen balance of 100 %. Thus, a compound with a negative oxygen balance is oxygen deficient. Experience has shown that this value is primarily of relevance for compounds consisting of C, H, N and O.

Applicant's summary and conclusion

Interpretation of results:
non explosive
Remarks:
Migrated information
Conclusions:
The test item does not contain any structural groups known to be correlated with a particular explosion hazard. In addition, the thermodynamic calculations indicate that the heat of decomposition and the comparison to the heat of combustion does not necessitate explosivity to be expected. Finally, the oxygen balance is negative (<-200). In conclusion, structural aspects and estimated thermodynamic properties indicate that the test item must not be considered to have explosive properties.