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Administrative data

Endpoint:
explosive properties of explosives
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
March 2019
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:
Oxygen balance is an expression that is used to indicate the degree to which an explosive can be oxidized.
The sensitivity, strength, and brisance of an explosive are all somewhat dependent upon oxygen balance and tend to approach their maximums as oxygen balance approaches zero.
The purpose of this assessment is to evaluate the propensity of the test item to be explosive based on the chemical structure, and associated oxygen balance.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2019
Report date:
2019

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR evaluation
Classification of explosives has been undertaken by many scientists, and explosives have been classified with respect to their chemical nature. Chemical explosives can be divided into two groups; those that are classes as substances which are explosive and those that are explosive mixtures.
A study does not need to be conducted if :
there are no chemicals groups associated with explosive properties present in the molecule; or
the test item contains chemical groups associated with explosive properties which include oxygen and the calculated oxygen balance less than -200; or
the organic test item or a homogenous mixture of organic test items contains chemical groups associated with explosive properties, but the exothermic decomposition energy is less than 500 J/g and the onset of exothermic decomposition is below 500°C.

Oxygen balance is an expression that is used to indicate the degree to which an explosive can be oxidized. If an explosive molecule contains juste enough oxygen to convert of its carbon to carbon dioxide, all of its hydrogen to water, and all of its metal to metal oxide with no excess, the molecule is said to have a zero oxygen balance. The molecule is said to have a positive oxygen balance if it contains more oxygen than is needed and a negative oxygen balance if it contains less oxygen than is needed. The sensitivity, strength, and brisance of an explosive are all somewhat dependent upon oxygen balance and tend to approach their maximums as oxygen balance approaches zero.
The oxygen balance is calculated from the empirical formula of a compound in percentage of oxygen required for complete conversion of carbon to carbon dioxide , hydrogen to water, and metal to metal oxide.
When using oxygen balance to predict properties of one explosive relative to another, it is to be expected that one with an oxygen balance closer to zero will be potentially explosive; however, many exceptions to this rule do exist. Consideration of potentially explosive groups therefore also needs to be undertaken.
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
2-[2,4-bis(tert-pentyl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butyramide
EC Number:
300-634-0
EC Name:
2-[2,4-bis(tert-pentyl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butyramide
Cas Number:
93951-12-3
Molecular formula:
C28H39Cl2NO3
IUPAC Name:
2-[2,4-bis(tert-pentyl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butyramide
Test material form:
solid
Details on test material:
Batch 44029
colour : White to off-white
retest date : 01/06/2019
Specific details on test material used for the study:
not applicable

Results and discussion

Small-scale preliminary tests
Parameter:
other: qsar evaluation
Remarks on result:
negative (not further specified)
Remarks:
QSAR evaluation
Results of test series for explosives
Test series:
other: QSAR evaluation
Method:
other: QSAR evaluation
Parameter:
other: QSAR evaluation
Result:
result is considered "-" (negative)
Remarks on result:
other: QSAR evaluation

Any other information on results incl. tables

Based on structural groups, the test item is not potentially explosive.

Based on oxygen balance value (-228.11%) , the substance is not potentially explosive

Substance molecular weight = 508.527

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
the substance is predicited to be not explosive.
Executive summary:

The explosiveness was estimated using the (Q)SAR model. This is a valid model for this substance which falls into its applicability domain.

The substance has no structural alerts for explosive potential and the structure has an oxygen balance value of < -200.

Consequently the substance is predicited to be not explosive.