Registration Dossier
Registration Dossier
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EC number: 701-492-6 | CAS number: -
Oxidising properties
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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
- 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
- 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.
Referenceopen allclose all
| 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 |
| 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 |
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
