Sodium [(6-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetate

Explosiveness

Administrative data

Endpoint:

explosive properties of explosives

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

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.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

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.

Test material

Test material information

Constituent 1

Reference substance name:

Sodium [(6-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetate

EC Number:

306-060-7

EC Name:

Sodium [(6-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetate

Cas Number:

95873-69-1

Molecular formula:

C12H10O6.Na

IUPAC Name:

sodium [(6-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetate

Test material form:

solid: particulate/powder

Details on test material:

Batch 44034
Description: Cream to light grey powder
Expiry date: 30 November 2019
Storage conditions: Controlled room temperature (15-25 ºC, below 70 RH%).

Specific details on test material used for the study:

synomym=sodium methylesculetin acetate

Results and discussion

Small-scale preliminary tests

Parameter:

other: QSAR evaluation

Remarks on result:

other: not potentially explosive

Results of test series for explosives

Test series:

other: QSAR evaluation

Method:

other: QSAR evaluation

Parameter:

other: QSAR evaluation

Result:

other: not potentially explosive

Remarks on result:

other: QSAR evaluation

Any other information on results incl. tables

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

oxygen balance value=-138.14

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

Based on the information and review of the substance, sodium methylesculetin acetate, is deemed not to be potentially 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.

Based on the information and review of the substance, sodium methylesculetin acetate, is deemed not to be potentially explosive.

Although the substance has an oxygen balance of > -200, the chemical structure contains no alerts for explosive potential.

On this basis, the substance is predicted to be not explosive.