Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 203-271-5 | CAS number: 105-11-3
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Data waiving:
- other justification
- Justification for data waiving:
- the study does not need to be conducted for explosives
- other:
- Justification for type of information:
- JUSTIFICATION FOR DATA WAIVING
In accordance with REACH Regulation (EC) No. 1907/2006 Annex VII, column 2 section 7.5 the study does not need to be conducted if the melting point is above 300 °C. If the melting point is between 200 °C and 300 °C, a limit value based on measurement or a recognised calculation method is sufficient. The substance has demonstrated a melting point in excess of ca. 237 °C in a preliminary test of a OECD TG 102 – DSC melting point determination, at which temperature the test item immediately decomposed prior to melting (chemical change). Furthermore, the test item is classified as a CLP Regulation (EC) 1272/2008: Explosive: Division 1.4, and due to the mentioned decomposition testing for vapour pressures may not be technically possible. Information from a recognised calculation method is therefore presented. According to ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5) the study does not need to be conducted. - Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11
Contact EPISuite:
U.S. Environmental Protection Agency
1200 Pennsylvania Ave.
N.W. (Mail Code 7406M)
Washington, DC 20460
2. MODEL (incl. version number)
MPBPVP 1.43 (otherwise known as MPBPWIN v1.43)
September 2010 (model development); November 2012 (model publication)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Name: 2,5-CYCLOHEXADIENE-1,4-DIONE, DIOXIME
CAS Number: 000105-11-3
SMILES: ON=C1C=CC(=NO)C=C1
Other: SMILES are non-stereospecific SMILES, but which are covering both constituents (geometric isomers) that is referenced in the CAS RN 105-11-3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:
QMRF 1. Physico-chemical effects
QMRF 1.4. Vapour pressure
- Unambiguous algorithm: The MPBPVP v1.43 algorithm is stated in the EPISUITE help menu (publicly available)
Algorithims are available for the Antoine Method, Modified Grain Method, and MacKay Method.
- Defined domain of applicability: Currently there is no universally accepted definition of model domain. However, property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Training Set Statistics (‘suggested VP’): number in dataset = 3037 ; correlation coef (r2) = 0.914 ; standard deviation = 1.057 ; average deviation = 0.644.
Training Set Statistics (‘suggested VP’) using experimental data: number in dataset = 1642 ; correlation coef (r2) = 0.949 ; standard deviation = 0.59 ; average deviation = 0.32
Estimation error increases as the vapor pressure (both experimental and estimated) decreases, especially when the vapor pressure decreases below 1x10-6 mm Hg (0.0001333 Pascals). MBBPVP estimates VP more accurately with experimental MP and BP values being available. Conversely poor MP and BP estimates yield poor VP measurements.
Expert judgement states that the model can still be utilised to implement ‘limit values’ of VP for such low volatility substances. Even if the substance is not fully in the ‘structural domain’ of the model.
- Mechanistic interpretation: The model is based on the thermodynamic relationship between surrogates chemical structure, their physicochemical properties (MP and BP) towards other physicochemical properties (VP) using physical equations. These equations and structural factors/constants that have been empirically derived are listed in reference in the EPISUITE help menu (publicly available).
5. APPLICABILITY DOMAIN
- Descriptor domain: In domain (MW M
- Structural and mechanistic domains: Out of domain (structure for MP predictions, in domain for BP), considered in domain for VP predictions based on experimental cited MP. Which should yield an acceptable VP prediction limit value.
- Similarity with analogues in the training set: Structural analogues are within the PHYSPROP database that is utilised for the training set.
- Other considerations (as appropriate): The test item decomposes about the cited temperature utilised as the MP (> 200 °C). This prediction is utilised, as experimental VP testing is not feasible and yields an acceptable prediction that may be used towards setting a limit value (VP = 0.000000145 Pa at 25 °C, therefore a VP limit value of << 0.0001 Pa is expected).
6. ADEQUACY OF THE RESULT
1) QSAR model is scientifically valid. 2) The substance falls within the applicability domain of the QSAR model. 3) The prediction is fit for regulatory purpose.
The prediction is adequate as contributing information to the environmental fate and transport and distribution assessment of the substance. The prediction is also supporting information for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3. Specifically, when combined with further information such other physicochemical testing information.
The model is a recognised calculation method cited in guidance.
References:
1. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5, July 2017).
2. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.6: QSARs and grouping of chemicals, R.6.1.8.5, May 2008) - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6, May/July 2008
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: Recognised calculation method - selected VP (Modified Grain Method)
- Temp.:
- 25 °C
- Vapour pressure:
- < 0 Pa
- Remarks on result:
- other: Limit value of VP based on prediction
- Conclusions:
- The results are adequate for the for the regulatory purpose.
- Executive summary:
MBVPBP v1.43 (model publication: November 2012)
All predictions are based on the MBVPBP v1.43 model using a cited MP of ca. 237 °C (which temperature the test item was observed to decompose prior to melting).
Test item: VP = 0.000000145 Pa at 25 °C, therefore a VP limit value of << 0.0001 Pa is expected
Adequacy of the QSAR:
1) QSAR model is scientifically valid. 2) The substance falls within the applicability domain of the QSAR model. 3) The prediction is fit for regulatory purpose.
The prediction is adequate as contributing information to the environmental fate and transport and distribution assessment of the substance. The prediction is also supporting information for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3. Specifically, when combined with further information such other physicochemical testing information.
The model is a recognised calculation method cited in guidance.
References:
1. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5, July 2017).
2. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.6:QSARs and grouping of chemicals, R.6.1.8.5, May 2008)
Referenceopen allclose all
1. SOFTWARE
Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11
Contact EPISuite:
U.S. Environmental Protection Agency
1200 Pennsylvania Ave.
N.W. (Mail Code 7406M)
Washington, DC 20460
2. MODEL (incl. version number)
MPBPVP 1.43 otherwise known as MPBPWIN v1.43
September 2010 (model development); November 2012 (model publication)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Name: 2,5-CYCLOHEXADIENE-1,4-DIONE, DIOXIME
CAS Number: 000105-11-3
SMILES: ON=C1C=CC(=NO)C=C1
Other: SMILES are non-stereospecific SMILES, but which are covering both constituents (geometric isomers) that is referenced in the CAS RN 105-11-3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:
QMRF 1.Physico-chemical effects
QMRF 1.4.Vapour pressure
Test item:VP = 0.000000145 Pa at 25 °C, therefore a VP limit value of << 0.001 Pa is expected
- Unambiguous algorithm: The MPBPVP v1.43 algorithm is stated in the EPISUITE help menu (publicly available)
Algorithims are available for the Antoine Method, Modified Grain Method, and MacKay Method.
- Defined domain of applicability:Currently there is no universally accepted definition of model domain. However, property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Training Set Statistics (‘suggested VP’): number in dataset = 3037 ; correlation coef (r2) = 0.914 ; standard deviation = 1.057 ; average deviation = 0.644.
Training Set Statistics (‘suggested VP’) using experimental data: number in dataset = 1642 ; correlation coef (r2) = 0.949 ; standard deviation = 0.59 ; average deviation = 0.32
Estimation error increases as the vapor pressure (both experimental and estimated) decreases, especially when the vapor pressure decreases below 1x10-6mm Hg (0.0001333 Pascals). MBBPVP estimates VP more accurately with experimental MP and BP values being available. Conversely poor MP and BP estimates yield poor VP measurements.
Expert judgement states that the model can still be utilised to implement ‘limit values’ of VP for such low volatility substances. Even if the substance is not fully in the ‘structural domain’ of the model.
- Mechanistic interpretation:The model is based on the thermodynamic relationship between surrogates chemical structure, their physicochemical properties (MP and BP) towards other physicochemical properties (VP) using physical equations. These equations and structural factors/constants that have been empirically derived are listed in reference in theEPISUITE help menu (publicly available).
5. APPLICABILITY DOMAIN
- Descriptor domain: In domain (MW M
- Structural and mechanistic domains: Out of domain (structure for MP predictions, in domain for BP), considered in domain for VP predictions based on experimental cited MP. Which should yield an acceptable VP prediction limit value.
- Similarity with analogues in the training set: Structural analogues are within the PHYSPROP database that is utilised for the training set.
- Other considerations (as appropriate): The test item decomposes about the cited temperature utilised as the MP (> 200 °C). This prediction is utilised, as experimental VP testing is not feasible and yields an acceptable prediction that may be used towards setting a limit value (VP = 0.000000145 Pa at 25 °C, therefore a VP limit value of << 0.0001 Pa is expected).
6. ADEQUACY OF THE RESULT
1) QSAR model is scientifically valid. 2) The substance falls within the applicability domain of the QSAR model. 3) The prediction is fit for regulatory purpose.
The prediction is adequate as contributing information to the environmental fate and transport and distribution assessment of the substance. The prediction is also supporting information for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3. Specifically, when combined with further information such other physicochemical testing information.
The model is a recognised calculation method cited in guidance.
References:
1. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5, July 2017).
2. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.6:QSARs and grouping of chemicals, R.6.1.8.5, May 2008)
Description of key information
Vapour Pressure: << 0.0001 Pa at 25 °C, EU Method A.1 – US EPA MPBPVP v1.43, 2018
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
In accordance with REACH Regulation (EC) No. 1907/2006 Annex VII, column 2 section 7.5 the study does not need to be conducted if the melting point is above 300 °C. If the melting point is between 200 °C and 300 °C, a limit value based on measurement or a recognised calculation method is sufficient. The substance has demonstrated a melting point in excess of ca. 237 °C in a preliminary test of a OECD TG 102 – DSC melting point determination, at which temperature the test item immediately decomposed prior to melting (chemical change). Furthermore, the (unpackaged) test item is classified as a CLP Regulation (EC) 1272/2008: Explosive: Division 1.1, and due to the mentioned decomposition testing for vapour pressures may not be technically possible. Information from a recognised calculation method is therefore presented. According to ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5) the study does not need to be conducted.
MBVPBP v1.43 (model publication: November 2012)
All predictions are based on the MBVPBP v1.43 model using a cited MP of ca. 237 °C (which temperature the test item was observed to decompose prior to melting).
Test item: VP = 0.000000145 Pa at 25 °C, therefore a VP limit value of << 0.0001 Pa is expected
The model is a recognised calculation method cited in guidance.
References:
1. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5, July 2017).
2. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.6:QSARs and grouping of chemicals, R.6.1.8.5, May 2008)
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.