Quaternary ammonium compounds, dicoco alkyldimethyl, nitrites

Explosiveness

Link to relevant study record(s)

Reference

Endpoint:

explosive properties of explosives

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance contains chemical groups associated with explosive properties which include oxygen, but the calculated oxygen balance is less than - 200

Justification for type of information:

The oxygen balance of the substance is estimated to be -291.1.
This was calculated from a representative component of the UVCB substance - i.e the "major" component :-
N-dodecyl-N,N-dimethyldodecan-1-aminium nitrite, CAS Number 71308-04-8, EC Number 275-313-0
molecular weight 428.73,
molecular formula : C26H56N. NO2

This substance contains 10.7% "nitrite" and therefore represents a worst case since overall the UVCB substance contains ca. 8.7% of "nitrite".

The oxygen balance was calculated using the equation :-

OB = -1600 (2x + y/2 - z)/M (http://www.safety-s2s.eu/modules.php?name=s2s_wp4&op=v&idp=728).

Oxygen balance = -1600 x [(2 x26) + (56/2) - 2] / 428.73

Oxygen balance = -291%

(See attached Expert Statement)

Interpretation of results:

other: A waiver is presented, see attached Expert Statement

Description of key information

Explosive properties can be predicted by the presence of certain functional groups in the structure of the molecule, examples of which are : - C-C unsaturation (e.g. acetylenes, acetylides, 1, 2-dienes); C-Metal, N-Metal (e.g. Grignard reagents, organo-lithium compounds); Contiguous nitrogen atoms (e.g. azides, aliphatic azo compounds, diazonium salts, hydrazines, sulphonylhydrazides); Contiguous oxygen atoms (e.g. peroxides, ozonides); N-O (e.g. hydroxyl amines, nitrates, nitro compounds, nitroso compounds, N-oxides, 1,2-oxazoles); N-halogen (e.g. chloramines, fluoroamines); O-halogen (e.g. chlorates, perchlorates, iodosyl compounds).

 

Examination of the structural integrity of the molecule together the calculation of the oxygen balance will be sufficient to determine whether the substance is likely to exhibit explosive properties.

The Oxygen balance (OB, or OB%) is an expression that is used to indicate the degree to which an explosive can be oxidized.

 

Oxygen balance=-1600 x [(2.x) +(y/2)–no of oxygen atoms] /molecular weight

 

If there is a deficiency of oxygen present, the balance is negative, while an excess of oxygen gives a positive balance,and such compounds can act as oxidants and may be explosivein nature.

 

As a representative structure the major component of Quaternary ammonium compounds, di-C12 -18 -alkyldimethyl, nitrites has been selected, that being N-dodecyl-N, N-dimethyldodecan-1 -aminium nitrite, CAS Number 71308 -04 -8, EC Number 275 -313 -0.

 

The molecular formula of this substance is C26H56N.NO2

 

MW= 428.73

 

Oxygen balance = -1600 x [(2 x26) + (56/2) -2 / 428.73

 

Oxygen balance = -291%

 

It is therefore concluded that Quaternary ammonium compounds, di-C12-18-alkyldimethyl, nitritesis unlikely to undergo rapid decomposition with the evolution of gases or release of heat and does not present a risk of explosion.

 

Key value for chemical safety assessment

Explosiveness:

non explosive