3-tert-butyl-1-(3,5-dicarboxyphenyl)-1H-pyrazol-5-aminium chloride

Explosiveness

Administrative data

Endpoint:

explosive properties of explosives

Study period:

22 May 2019

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties

Justification for type of information:

JUSTIFICATION FOR DATA WAIVING
For organic substances, an Oxygen Balance (OB) calculation may be useful as a criteria combined with an examination of the chemical structure as a means of predicting oxidizing properties. The oxygen balance is calculated from the empirical formula of a compound in persentage of oxygen required for complete conversion of carbon to carbon dioxide, hydrogen to water and metals to metal oxide. Oxygen Balance should be used in conjunction with an evaluation of the molecular structure for indicate chemical groups known to possess the potential to cause oxidisation.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2019

Report date:

2019

Materials and methods

Principles of method if other than guideline:

- Principle of test: Chemical structure examined to determine if chemical groups associated with explosive properties are present and oxygen balance calculated.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

3-tert-butyl-1-(3,5-dicarboxyphenyl)-1H-pyrazol-5-aminium chloride

EC Number:

941-661-3

Molecular formula:

C15H18ClN3O4

IUPAC Name:

3-tert-butyl-1-(3,5-dicarboxyphenyl)-1H-pyrazol-5-aminium chloride

impurity 1

Reference substance name:

Unidentified impurity

IUPAC Name:

Unidentified impurity

Results and discussion

Any other information on results incl. tables

Structural alerts: no

Oxygen balance: -164.81

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

Based on the information and review of the test substance, it is deemed not to be potentially explosive.
Although the substance has an oxygen balance of >-200, the chemical structure contains no alert for explosive potential. On this basis, the substance is predicted to be not explosive.