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Reference
Endpoint:
explosive properties of explosives
Type of information:
calculation (if not (Q)SAR)
Remarks:
Calculation of oxygen balance and comparison of structural formula against molecular groups of concern
Adequacy of study:
key study
Study period:
2018-05-29
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline required
Principles of method if other than guideline:
The report compares 2-tert-butyl-1,4-dimethoxybenzene to the classification criteria for explosives, namely molecular groups being listed as of concern and oxygen balance.
GLP compliance:
not specified
Remarks:
Not experimental study but comparison of structural formula against critera
Specific details on test material used for the study:
Trade name: Vetimoss
Substance name: 2-tert-butyl-1,4-dimethoxybenzene
CAS No.: 21112-37-8
EINEC No.: 244-216-5
Main constituent molecular formula: C12H18O2
Parameter:
other: Calculation based on oxygen balance
Value:
-255.31
Remarks on result:
negative (not further specified)
Remarks:
Oxygen balance: -255.31
Parameter:
other: Review of molecular structure
Remarks on result:
negative (not further specified)
Remarks:
Substance does not contain alerts based on structural groups

Oxygen balance

Oxygen balance (%) = -1600/molecular weight of substance x (2X + (Y/2) + M-Z) where X is the number of carbon atoms, Y is the number of hydrogen atoms, Z is the number of oxygen atoms and M is the number of metal atoms (metallic oxide produced).

Main constituent molecular formula: C12H18O2

Substance molecular weight: 194.273

Oxygen balance: -255.31 %

Potentially explosive based on OB greater than -200%: No

Structural group evaluation

Inorganic and organic peroxides: No

Epoxides: No

Inorganic and organic ozinides: No

Inorganic and organic chlorates: No

Inorganic and organic perchlorates: No

-N-X2 where X is a halogen: No

Inorganic and organic nitroso compounds: No

Azo: No

Diazo: No

Azides: No

Tetrazole: No

Triazene: No

Fulminates: No

Acetylene and metal acetylides: No

Metal alkyl: No

Based on structrual groups, is the substance potentially explosive: No

Explosive conclusion: Not explosive

Interpretation of results:
GHS criteria not met
Conclusions:
By assessing the chemical formula and structure of Vetimoss, the oxygen balance was predicted to be <-200. The substance does not have chemical structures associated with explosive potential. Based on these results, the test substance Vetimoss was predicted to not be explosive.
Executive summary:

By assessing the chemical formula and structure of Vetimoss, the oxygen balance was predicted to be <-200. The substance does not have chemical structures with explosive potential. Based on these results, the test substance Vetimoss was predicted to not be explosive.

Description of key information

By assessing the chemical formula and structure of Vetimoss, the oxygen balance was predicted to be <-200. The substance does not have chemical structures associated with explosive potential. Based on these results, the test substance Vetimoss was predicted to not be explosive.

Key value for chemical safety assessment

Explosiveness:
non explosive

Additional information

Justification for classification or non-classification

By assessing the chemical formula and structure of Vetimoss, the oxygen balance of both constituents were predicted to be <200. Neither substance have chemical structures with explosive potential. Based on these results, the test substance Vetimoss was predicted to not be explosive.