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Administrative data

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

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report date:
2010

Materials and methods

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

Test material

Constituent 1
Chemical structure
Reference substance name:
Benzenesulfonic acid, C10-16-alkyl derivs., calcium salts
EC Number:
271-529-4
EC Name:
Benzenesulfonic acid, C10-16-alkyl derivs., calcium salts
Cas Number:
68584-23-6
Molecular formula:
Cannot be adequately determined for this UVCB substance
IUPAC Name:
petroleum, mono-C10-16 saturated linear alkaryl derivatised benzenesulphonic acid calcium salts
Constituent 2
Reference substance name:
Benzenesulfonic acid, C10-16-alkyl derivs. Calcium salt
IUPAC Name:
Benzenesulfonic acid, C10-16-alkyl derivs. Calcium salt

Results and discussion

Small-scale preliminary testsopen allclose all
Parameter:
other: More sensitive to shock than m-dinitrobenzene
Remarks:
migrated information
Remarks on result:
other: no data
Parameter:
other: More sensitive to friction than m-dinitrobenzene
Remarks:
migrated information
Remarks on result:
other: no data
Parameter:
other: Explosive under influence of flame
Remarks:
migrated information
Remarks on result:
other: no data
Parameter:
other: Explosive (not specified)
Remarks:
migrated information
Remarks on result:
negative (not further specified)
Remarks:
Based on structural alerts and oxygen balance

Any other information on results incl. tables

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 40.2 12.011 482.8422
Hydrogen 56.4 1.0079 56.84556
Oxygen 6 15.9994 95.9964
Nitrogen 0 14.0067 0
Sulphur 2 32.06 64.12
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  
Calcium 1 40.078 40.078
Metal Ion 2 0 0 0
Substance Molecular Weight 739.88216
Oxygen Balance (%) =  -224.0356762
Potentially Explosive based on OB (< -200%)? No


From Molecular Formula No of atoms Atomic weight Total molecular mass
Carbon 44 12.011 528.484
Hydrogen 74 1.0079 74.5846
Oxygen 6 15.9994 95.9964
Nitrogen 0 14.0067 0
Sulphur 2 32.06 64.12
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  
Calcium 1 40.0784 40.0784
Metal Ion 2 0 0 0
Substance Molecular Weight 803.2634
Oxygen Balance (%) =  -239.0249574
Potentially Explosive based on OB (< -200%)? No

Applicant's summary and conclusion

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.

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