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Diss Factsheets

Administrative data

Endpoint:
oxidising solids
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
22 May 2019
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
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 chamical 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

Test guideline
Guideline:
other: Calculation of oxygen balance and evaluation of structural groups
Principles of method if other than guideline:
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 chamical groups known to possess the potential to cause oxidisation.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
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

Study design

Contact with:
other: n/a

Results and discussion

Test results (Oxidising solids)open allclose all
Sample tested:
other:
Parameter:
other: chemical structure
Remarks on result:
other: no structural indications of propensity to cause oxidation
Sample tested:
other:
Parameter:
other: Oxygen balance
Remarks on result:
other: No excess oxygen

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
Substance is predicted to be not an oxidiser.