Registration Dossier

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
oxidising properties
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:
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: Scientific evaluation based on structure & oxygen balance
Remarks on result:
other: No oxidising properties

Group Identity Present?
R-C(O)-O-O-C(O)-R Peroxides No
NO3-M+, 02N-0-R Nitrates (salts or esters)  No
NO2-M+, , ON-0-R Nitrites (salts or esters)  No
   Organic nitro compounds  No
NO2-R Nitroalkyl  No
NO2-Ar Nitroaryl  No
F(NO2)2-C- Fluorodinitro No
MOn Metal oxides No
M+MOn- Metal oxometallates  No
N-X  N-Halogen compounds  No
-C(O)-NX-C(O)- N-Haloimides  No
.-NF2 Difluoroamino No
(NO2)n-Ar-NF2 Difluoroaminopolynitroaryl  No
   Oxohalogen compounds:  No
RC(O)-OX  Acyl hypohalites  No
FO-  Hypofluorites  No
F3CCI(OF)2etc  Bis(fluoroxy)perhaloalkanes  No
CIO4- Perchlorates  No
CIO3- Chlorates  No
CIO2- Chlorites  No
CIO-  Hypochlorites  No
BRO4-  Perbromates  No
BrO3-  Bromates  No
BrO2-  Bromites  No
BrO-  Hypobromites  No
IO4-  Periodates  No
IO3-  Iodates  No
F2CIO2+Z- Difluoroperchloryl salts  No
O2+[MFn]-or O2+[EFn]-  Dioxygenyl polyfluorosalts  No
   Interhalogen compounds:  No
M+[XX'n]-  Metal polyhalohalogenates  No

Based on structural groups, is the substance potentially oxidising? 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 (%) =  -250.91
Potentially Oxidising based on positive OB? 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 (%) =  -271.62
Potentially Oxidising based on positive OB? No
Interpretation of results:
other: no oxidising properties
Remarks:
Migrated information
Conclusions:
Based on the information and review of the above substance, it is deemed not to be potentially oxidising, based on the chemical structure and oxygen balance
Executive summary:

The oxidising 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 oxidising properties. It is therefore predicted that the substance does not possess oxidising properties and it is therefore considered not scientically justified to conduct a full study.

Endpoint:
oxidising properties
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:
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: Scientific evaluation of structure and oxygen balance
Remarks on result:
other: No oxidising properties

Group Identity Present?
R-C(O)-O-O-C(O)-R Peroxides No
NO3-M+, 02N-0-R Nitrates (salts or esters)  No
NO2-M+, , ON-0-R Nitrites (salts or esters)  No
   Organic nitro compounds  No
NO2-R Nitroalkyl  No
NO2-Ar Nitroaryl  No
F(NO2)2-C- Fluorodinitro No
MOn Metal oxides No
M+MOn- Metal oxometallates  No
N-X  N-Halogen compounds  No
-C(O)-NX-C(O)- N-Haloimides  No
.-NF2 Difluoroamino No
(NO2)n-Ar-NF2 Difluoroaminopolynitroaryl  No
   Oxohalogen compounds:  No
RC(O)-OX  Acyl hypohalites  No
FO-  Hypofluorites  No
F3CCI(OF)2etc  Bis(fluoroxy)perhaloalkanes  No
CIO4- Perchlorates  No
CIO3- Chlorates  No
CIO2- Chlorites  No
CIO-  Hypochlorites  No
BRO4-  Perbromates  No
BrO3-  Bromates  No
BrO2-  Bromites  No
BrO-  Hypobromites  No
IO4-  Periodates  No
IO3-  Iodates  No
F2CIO2+Z- Difluoroperchloryl salts  No
O2+[MFn]-or O2+[EFn]-  Dioxygenyl polyfluorosalts  No
   Interhalogen compounds:  No
M+[XX'n]-  Metal polyhalohalogenates  No

Based on structural groups, is the substance potentially oxidising? 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 (%) =  -236.19
Potentially Oxidising based on positive OB? 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 (%) =  -305.29
Potentially Oxidising based on positive OB? No
Interpretation of results:
other: no oxidising properties
Remarks:
Migrated information
Conclusions:
Based on the information and review of the above substance, it is deemed not to be potentially oxidising, based on the chemical structure and oxygen balance
Executive summary:

The oxidising 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 oxidising properties. It is therefore predicted that the substance does not possess oxidising properties and it is therefore considered not scientically justified to conduct a full study.

Description of key information

The oxidising 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 oxidising properties. It is therefore predicted that the substance does not possess oxidising properties and it is therefore considered not scientically justified to conduct a full study.

Key value for chemical safety assessment

Oxidising properties:
no

Additional information

Structural Alerts: None
Oxygen Balance Value (n = 16): -250.91
Oxygen Balance Value (n = 24): -271.62
Potential Oxidant? No

Justification for classification or non-classification

The substance contains no structural alerts suggestive of oxidising 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 oxidising.