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EC number: 243-478-8 | CAS number: 20039-37-6
- 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
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2010
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Deviations:
- no
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment, Chapter R.7a: Endpoint specific guidance, May 2008, ECHA.
- Principles of method if other than guideline:
- The vapour pressure of the test item was estimated by an atom/fragment contribution method using the software MPBPWIN Version v1.43, provided by the U.S. Environmental Protection Agency.
This program (MPBPWIN) estimates the boiling point (at 760 mm Hg), melting point and vapour pressure of substances. Structures are entered into MPBPWIN by SMILES (Simplified Molecular Input Line Entry System) notations.
The estimation method for the boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994).
Melting point is estimated by two different methods; the first is the Joback Group contribution method, and the second is a Gold and Ogle method which simply uses the following formula: Tm = 0.5839 Tb, where Tm is the melting point in Kelvin and Tb is the boiling point in Kelvin. The Joback adaptation in MPBPWIN is an extension of the original method to include the same groups as in the adapted Stein and Brown boiling point method described above.
The vapour pressure is estimated in MPBPWIN by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC, American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). For solids, a melting point is required to adjust the vapour pressure from a super-cooled liquid to a solid. The Mackay method is not as applicable to as many chemical classes as the other methods, so it is generally not preferred. - GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- SMILES: O=[Cr](On1ccccc1)(O[Cr](=O)(On2ccccc2)=O)=O
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: QSAR Estimated value (Modified Grain method). The substance is within the applicability domain of the model.
- Conclusions:
- Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.0000057 Pa at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.0000057 Pa at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Reference
Experimental Database Structure Match: no data
SMILES : O=[Cr](On1ccccc1)(O[Cr](=O)(On2ccccc2)=O)=O
CHEM :
MOL FOR: C10 H10 N2 O7 Cr2
MOL WT : 374.19
------------------------ SUMMARY MPBPWIN v1.43 --------------------
Boiling Point: 440.12 deg C (Adapted Stein and Brown Method)
Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 143.32 deg C (Gold and Ogle Method)
Mean Melt Pt: 246.58 deg C (Joback; Gold,Ogle Methods)
Selected MP: 184.63 deg C (Weighted Value)
Vapour Pressure Estimations (25 deg C):
(Using BP: 440.12 deg C (estimated))
(Using MP: 153.00 deg C (user entered))
VP: 3.79E-009 mm Hg (Antoine Method)
: 5.06E-007 Pa (Antoine Method)
VP: 4.27E-008 mm Hg (Modified Grain Method)
: 5.7E-006 Pa (Modified Grain Method)
VP: 9.79E-008 mm Hg (Mackay Method)
: 1.3E-005 Pa (Mackay Method)
Selected VP: 4.27E-008 mm Hg (Modified Grain Method)
: 5.7E-006 Pa (Modified Grain Method)
Subcooled liquid VP: 8.64E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000115 Pa (25 deg C, Mod-Grain method)
Description of key information
Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.0000057 Pa at 25 °C. The substance is within the applicability domain of the model (reference 4.6-1).
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.0000057 Pa at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
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.
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