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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
explosiveness
Type of information:
other: statement
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Based on the molecular structure a statement rather than a full study was considered to be sufficient to cover the endpoint.
Qualifier:
according to
Guideline:
EU Method A.14 (Explosive properties)
Deviations:
no
GLP compliance:
yes (incl. certificate)
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)
Key result
Test series:
other: Not applicable
Method:
other: Analysis of structure
Parameter:
other: Analysis of structure
Result:
result is considered "-" (negative)
Remarks on result:
other: Analysis of structure: negative

The tendency of a compound to undergo violent or explosive decomposition is an important safety consideration. In general, the oxygen balance and various structural parameters (bond groupings) are factors associated with explosive properties.

 

Based on the stucture and composition of the test substance, none of the components contains any chemically instable or highly energetic groups that might lead to an explosion.

Also, the oxygen balance was calculated for the starting materials. The oxygen balance of a compound is the difference between the oxygen content of the compound and that required to fully oxidize the carbon, hydrogen and other oxidisable elements to carbon dioxide, water, etc. Nitrogen is not considered oxidisable and is usually liberated as the gaseous element during explosive decomposition.

The oxygen balance is calculated for the chemical reaction:

 

CcHhOo + [c + (h/4) – (o/2)] O2c CO2+ (h/2) H2O

 

where c, h and o are the amounts of carbon, hydrogen and oxygen atoms respectively.

 

Oxygen balance (%) = -1600 x [2 x c + (h/2) – o] / molecular weight

 

If there is a deficiency of oxygen, the balance is negative, while an excess of oxygen gives a positive balance. Compounds with a positive balance can act as oxidants and are often explosive in nature. However, there are known explosives with an oxygen balance of –64%. Compounds with an oxygen balance which is more negative than –200% are not considered to pose an explosive risk.

 

Dipentaerythriol

UsingC10H22O7as molecular formula and 254.28g/mol as molecular weight, the oxygen balance was calculated to be –151 %. This is > –200% and therefore within the region where there may be a potential for explodability. However, there are no plosophores (bond groupings known to give explosive properties) or auxoploses (explosive enhancing groups) present in the structure. The relatively high oxygen balance is considered due to the presence of 6 hydroxy groups in the molecule. Overall consideration of the properties does not suggest a risk of explodability.

 

Valeric acid (pentanoic acid)

UsingC5H10O2as molecular formula and 102.13g/mol as molecular weight, the oxygen balance was calculated to be –204 %. This value is outside the region where there may be a potential for explodability.

 

n-Heptanoic acid

UsingC7H14O2as molecular formula and 130.19g/mol as molecular weight, the oxygen balance was calculated to be –234 %. This value is outside the region where there may be a potential for explodability.

3,5,5-trimethylhexanoic acid (iso-nonanoic acid)

UsingC9H18O2as molecular formula and 158.24g/mol as molecular weight, theoxygen balance was calculated to be –253 %. This value is outside the region where there may be a potential for explodability.

 

All oxygen present in the test substance is bound in ester groups which are known not to be explosive.

 

In conclusion, HXL-8366 is not explosive.

 

Interpretation of results:
GHS criteria not met
Conclusions:
HXL-8366 is not explosive.

Description of key information

Based on the stucture and composition of the test substance, none of the components contains any chemically instable or highly energetic groups that might lead to an explosion.

Key value for chemical safety assessment

Explosiveness:
non explosive

Additional information

Justification for classification or non-classification

The substance is not classified as explosive under CLP as it does not fill the requirements for classification.