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Endpoint:
explosiveness
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Recently conducted calculation undertaken by an ISO9001:2008 accredited facility, using the latest methods in accordance with the general fundamental principles of recognised guidelines and deemed scientifically acceptable based on the results
Qualifier:
according to guideline
Guideline:
other: Scientific evaluation based on structure and oxygen balance
Principles of method if other than guideline:
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.
GLP compliance:
no
Other quality assurance:
other: ISO 9001
Key result
Parameter:
other: More sensitive to shock than m-dinitrobenzene
Remarks:
migrated information
Remarks on result:
other: no data
Key result
Parameter:
other: More sensitive to friction than m-dinitrobenzene
Remarks:
migrated information
Remarks on result:
other: no data
Key result
Parameter:
other: Explosive under influence of flame
Remarks:
migrated information
Remarks on result:
other: no data
Key result
Parameter:
other: Explosive (not specified)
Remarks:
migrated information
Remarks on result:
negative (not further specified)
Remarks:
Based on structural alerts and oxygen balance

Group Identity Present?
-O-O- Inorganic and organic peroxides No
R-C(O)C-R Epoxides No
-O-O-O- Inorganic and organic Ozinides No
-OClO2 Inorganic and organic chlorates No
-OClO3 Inorganic and organic perchlorates No
-N-X2 Where X is a halogen No
R-ON=O, -ONO2 Inorganic and organic nitro compounds  No
R-N=O, R2-N-N=O Inorganic and organic nitroso compounds  No
-N=N- Azo No
R-N2 Diazo No
-N=N=N- Azides No
R-N=N-N=N-R Tetrazole No
R-N=N-N-R Triazene No
.-C=N-O-M Fulminates No
R-C≡C- , -C≡C-M Acetylene and metal acetylides No
M-C Metal alkyl No

Based on structural groups, is the substance potentially explosive? NO

The oxygen balance was calculated on the predicted smallest and largest structures for the substance to calculate the oxygen balance for the extremes of structure.

Oxygen Balance (OB) Calculator

OB% = -1600 x (2X + (Y/2) + M-Z) Mol.wt of substance

From Molecular Formula No of atoms Atomic weight Total molecular mass
Carbon 22 12.011 264.242
Hydrogen 38 1.0079 38.3002
Oxygen 3 15.9994 47.9982
Nitrogen 0 14.0067 0
Sulphur 1 32.06 32.06
Fluorine 0 18.998403 0
Chlorine 0 35.453 0
Bromine 0 79.904 0
Iodine 0 126.9045 0
Phosphorus 0 30.97376 0
    MW of M  
Metal Ion 1 0 0 0
Metal Ion 2 0 0 0
Substance Molecular Weight 382.6004
Oxygen Balance (%) =  -250.9145312
Potentially Explosive based on OB (< -200%)? No

From Molecular Formula No of atoms Atomic weight Total molecular mass
Carbon 30 12.011 360.33
Hydrogen 54 1.0079 54.4266
Oxygen 3 15.9994 47.9982
Nitrogen 0 14.0067 0
Sulphur 1 32.06 32.06
Fluorine 0 18.998403 0
Chlorine 0 35.453 0
Bromine 0 79.904 0
Iodine 0 126.9045 0
Phosphorus 0 30.97376 0
    MW of M  
Metal Ion 1 0 0 0
Metal Ion 2 0 0 0
Substance Molecular Weight 494.8148
Oxygen Balance (%) =  -271.6167746
Potentially Explosive based on OB (< -200%)? No
Interpretation of results:
non explosive
Remarks:
Migrated information
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 review of the functional groups of the chemical structure and oxygen balance. The substance is considered to contain no functional groups and an oxygen balance that would sustain explosive properties. It is therefore predicted that the substance does not possess explosive properties and it is therefore considered not scientically justified to conduct a full study.

Endpoint:
explosiveness
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Recently conducted calculation undertaken by an ISO9001:2008 accredited facility, using the latest methods in accordance with the general fundamental principles of recognised guidelines and deemed scientifically acceptable based on the results
Qualifier:
according to guideline
Guideline:
other: Scientific evaluation based on structure and oxygen balance
Principles of method if other than guideline:
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
Other quality assurance:
other: ISO 9001
Key result
Parameter:
other: More sensitive to shock than m-dinitrobenzene
Remarks:
migrated information
Remarks on result:
other: no data
Key result
Parameter:
other: More sensitive to friction than m-dinitrobenzene
Remarks:
migrated information
Remarks on result:
other: no data
Key result
Parameter:
other: Explosive under influence of flame
Remarks:
migrated information
Remarks on result:
other: no data
Key result
Parameter:
other: Explosive (not specified)
Remarks:
migrated information
Remarks on result:
negative (not further specified)
Remarks:
Based on structural alerts and oxygen balance

Group Identity Present?
-O-O- Inorganic and organic peroxides No
R-C(O)C-R Epoxides No
-O-O-O- Inorganic and organic Ozinides No
-OClO2 Inorganic and organic chlorates No
-OClO3 Inorganic and organic perchlorates No
-N-X2 Where X is a halogen No
R-ON=O, -ONO2 Inorganic and organic nitro compounds  No
R-N=O, R2-N-N=O Inorganic and organic nitroso compounds  No
-N=N- Azo No
R-N2 Diazo No
-N=N=N- Azides No
R-N=N-N=N-R Tetrazole No
R-N=N-N-R Triazene No
.-C=N-O-M Fulminates No
R-C≡C- , -C≡C-M Acetylene and metal acetylides No
M-C Metal alkyl No

Based on structural groups, is the substance potentially explosive?

NO

The oxygen balance was calculated on the predicted smallest and largest structures for the substance to calculate the oxygen balance for the extremes of structure.

Oxygen Balance (OB) Calculator

OB% = -1600 x (2X + (Y/2) + M-Z) Mol.wt of substance

From Molecular Formula No of atoms Atomic weight Total molecular mass
Carbon 20.1 12.011 241.4211
Hydrogen 29.2 1.0079 29.43068
Oxygen 3 15.9994 47.9982
Nitrogen 0 14.0067 0
Sulphur 1 32.06 32.06
Fluorine 0 18.998403 0
Chlorine 0 35.453 0
Bromine 0 79.904 0
Iodine 0 126.9045 0
Phosphorus 0 30.97376 0
    MW of M  
Metal Ion 1 0 0 0
Metal Ion 2 0 0 0
Substance Molecular Weight 350.90998
Oxygen Balance (%) =  -236.1859301
Potentially Explosive based on OB (< -200%)? No

From Molecular Formula No of atoms Atomic weight Total molecular mass
Carbon 88.8 12.011 1066.5768
Hydrogen 143.6 1.0079 144.73444
Oxygen 3 15.9994 47.9982
Nitrogen 0 14.0067 0
Sulphur 1 32.06 32.06
Fluorine 0 18.998403 0
Chlorine 0 35.453 0
Bromine 0 79.904 0
Iodine 0 126.9045 0
Phosphorus 0 30.97376 0
    MW of M  
Metal Ion 1 0 0 0
Metal Ion 2 0 0 0
Substance Molecular Weight 1291.36944
Oxygen Balance (%) =  -305.2883147
Potentially Explosive based on OB (< -200%)? No
Interpretation of results:
non explosive
Remarks:
Migrated information
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 review of the functional groups of the chemical structure and oxygen balance. The substance is considered to contain no functional groups and an oxygen balance that would sustain explosive properties. It is therefore predicted that the substance does not possess explosive properties and it is therefore considered not scientically justified to conduct a full study.

Description of key information

The explosive properties of the substance has been assessed by review of the functional groups of the chemical structure and oxygen balance.  The substance is considered to contain no functional groups and an oxygen balance that would sustain explosive properties.  It is therefore predicted that the substance does not possess explosive properties and it is therefore considered not scientically justified to conduct a full study.

Key value for chemical safety assessment

Explosiveness:
non explosive

Additional information

Structural Alerts: None
Oxygen Balance Value (n = 16): -250.9145312
Oxygen Balance Value (n = 24): -271.6167746
Potentially Explosive? No

Justification for classification or non-classification

The substance contains no structural alerts suggestive of explosive properties. Further, the oxygen balance of the substance calculated at either extreme of the chemical structure is below -200. Based on the criteria in the CLP regulation the substance is not classified as explosive.