2-hydroxyethanesulphonic acid, compound with 4,4'-[hexane-1,6-diylbis(oxy)]bis[benzenecarboxamidine] (2:1)

Explosiveness

Link to relevant study record(s)

Reference

Endpoint:

explosive properties of explosives

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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:

The purpose of this assessment is to evaluate the propensity of the test item to be explosive based based on the chemical structure, and associated oxygen balance.

Principles of method if other than guideline:

QSAR
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.

Specific details on test material used for the study:

not applicable

Parameter:

other: QSAR evaluation

Remarks on result:

other: not potentially explosive

Test series:

other: QSAR evaluation

Method:

other: QSAR EVALUATION

Parameter:

other: QSAR evaluation

Result:

other: not potentially explosive.

Remarks on result:

other: QSAR evaluation

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

Based on oxygen balance value (-150.32%) , the substance is not potentially oxidising.

Interpretation of results:

GHS criteria not met

Conclusions:

Hexamidine diisethionate is deemed 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.

Hexamidine diisethionate has no structural alerts for explosivity therefore it is concluded that the test item is not potentially explosive.

Based on the oxygen balance value, Hexamidine diisethionate could be deemed to be potentially explosive, however the lack of structural alerts indicates that there is no concern for explosivity associated with the substance.

Consequently Hexamidine diisethionate id deemed to be NOT EXPLOSIVE.

Description of key information

Hexamidine diisethionate is deemed to be NOT EXPLOSIVE

Key value for chemical safety assessment

Explosiveness:

non explosive

Justification for classification or non-classification

Hexamidine diisethionate has no structural alerts for explosivity therefore it is concluded that the test item is not potentially explosive.

Based on the oxygen balance value, Hexamidine diisethionate could be deemed to be potentially explosive, however the lack of structural alerts indicates that there is no concern for explosivity associated with the substance.

Consequently Hexamidine diisethionate id deemed to be NOT EXPLOSIVE.