Phosphonium, tetraphenyl-, salt with 4,4'-sulfonylbis[phenol], compd. with 4,4'-sulfonylbis[phenol] (2:2:1)

Explosiveness

Link to relevant study record(s)

Reference

Endpoint:

explosiveness, other

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

6 May 2022

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:

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 classed as substances which are explosive and those that are explosive mixtures.
Substances that are explosive contain molecular groups which have explosive properties. Examples include:
•Nitro compounds
•Nitric Esters•Nitramines•Derivatives of chloric and perchloric acids
•Azides•Acetylides
•Fulminates
•Ozinides
•Peroxides
•Nitrogen rich compounds – e.g.tetrazene.
The regulatory position (specifically the EU Registration, Evaluation, Authorisation and Restriction of Chemicals, REACH, Regulation) with regards to explosivity is that a study does not need to be conducted if:–there are no chemical groups associated with explosive properties present in the molecule; or–the substance contains chemical groups associated with explosive properties which include oxygen and the calculated oxygen balance is less than –200; or–the organic substance or a homogenous mixture of organic substances 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 500ºC; or–for mixtures of inorganic oxidising substances (UN Division 5.1) with organic materials, the concentration of the inorganic oxidising substance is:–less than 15 %, by mass, if assigned to UN Packaging Group I (high hazard) or II (medium hazard)–less than 30 %, by mass, if assigned to UN Packaging Group III (low hazard).
Oxygen balance is an expression that is used to indicate the degree to which an explosive can be oxidized. If an explosive molecule
contains just enough oxygen to convert all 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.

Principles of method if other than guideline:

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 classed as substances which are explosive and those that are explosive mixtures.
Substances that are explosive contain molecular groups which have explosive properties. Examples include:
•Nitro compounds
•Nitric Esters•Nitramines•Derivatives of chloric and perchloric acids
•Azides•Acetylides
•Fulminates
•Ozinides
•Peroxides
•Nitrogen rich compounds – e.g.tetrazene.
The regulatory position (specifically the EU Registration, Evaluation, Authorisation and Restriction of Chemicals, REACH, Regulation) with regards to explosivity is that a study does not need to be conducted if:–there are no chemical groups associated with explosive properties present in the molecule; or–the substance contains chemical groups associated with explosive properties which include oxygen and the calculated oxygen balance is less than –200; or–the organic substance or a homogenous mixture of organic substances 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 500ºC; or–for mixtures of inorganic oxidising substances (UN Division 5.1) with organic materials, the concentration of the inorganic oxidising substance is:–less than 15 %, by mass, if assigned to UN Packaging Group I (high hazard) or II (medium hazard)–less than 30 %, by mass, if assigned to UN Packaging Group III (low hazard).
Oxygen balance is an expression that is used to indicate the degree to which an explosive can be oxidized. If an explosive molecule
contains just enough oxygen to convert all 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:

no

Specific details on test material used for the study:

SMILES: C1([O-])C=CC(=CC=1)S(=O)(C(C=CC1O)=CC=1)=O.C1C=CC(=CC=1)[P+](C(=CC=C1)C=C1)(C(C=CC1)=CC=1)C(C=CC1)=CC=1.C1(O)C=CC(=CC=1)S(=O)(C(C=CC1[O-])=CC=1)=O.C1=CC(=CC=C1O)S(=O)(C(C=CC1O)=CC=1)=O.C1=CC=CC(=C1)[P+](C(=CC=C1)C=C1)(C(=CC=C1)C=C1)C(C=CC1)=CC=1

Key result

Test series:

other: (Q)SAR

Method:

other: (Q)SAR

Parameter:

other: (Q)SAR - Oxygen balance (%)

Value:

-212.948

Result:

negative, no explosion

Remarks on result:

other: (Q)SAR predicted value

Interpretation of results:

GHS criteria not met

Conclusions:

Based on the information and review of the above substance, it is deemed not to be potentially explosive, based on the chemical structure and oxygen balance values.

Executive summary:

The explosive properties of the substance has been assessed by consideration of the chemical structure for specific structural species that are associated with explosive properties and calculation of the oxygen balance to sustain explosivity.

Based on this assessment, the substance is considered to not be potentially explosive.

Description of key information

Based on the information and review of the above substance, it is deemed not to be potentially explosive, based on the chemical structure and oxygen balance values.

Key value for chemical safety assessment

Explosiveness:

non explosive