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EC number: 219-607-9 | CAS number: 2478-20-8
- 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
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 22 March 2017
- 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:
- 1. SOFTWARE
EPI Suite Version 4.11
2. MODEL (incl. version number)
MPBPVP (v1.43)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(N(C(=O)c(c1c(c(N)cc2)cc3)c3)c(c(cc(c4)C)C)c4)c12
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987). The Stein and Brown (1994) method is a group contribution QSAR (quantitative structure activity relationship) method that calculates boiling point (Tb) of a compound by adding group increment values according to the relationship:
Tb = 198.2 + Σ( ni * gi )
Where gi is a group increment value and ni is the number of times the group occurs in the compound. The resulting Tb (°K) is then corrected by one of the following equations:
Tb (corr) = Tb - 94.84 + 0.5577 Tb - 0.0007705 (Tb)2 [Tb <= 700 K]
Tb (corr) = Tb + 282.7 - 0.5209 Tb [Tb > 700 K]
The Stein and Brown (1994) method was developed using a training dataset of boiling points for 4426 diverse organic compounds collected from the Aldrich Handbook (Aldrich, 1990).
MPBPWIN incorporates additional extensions to Stein and Brown Method such as (1) new group contributions missing from Brown and Stein (e.g. thiophosphorus [P=S], quaternary ammonium) and (2) correction factors for specific types of compounds (e.g. amino acids, various aromatic nitrogen rings, and phosphates).
An Appendix of the EPI Suite help guide contains a complete list the group descriptors and coefficient values used by MPBPWIN to estimate boiling point.
Estimation Accuracy
The Stein and Brown method was derived from a training set of 4426 diverse organic compounds with following reported statistical accuracy (Stein and Brown, 1994):
- Average absolute error = 15.5 °Kelvin
- Standard deviation = 24.6 °Kelvin
- Average error = 3.2 %
It was then validated on a dataset of 6584 compounds collected from HODOC (1990) (compounds not used in the training set) with the following statistical accuracy (Stein and Brown, 1994):
- Average absolute error = 20.4 °Kelvin
- Standard deviation = 38.1 °Kelvin
- Average error = 4.3 %
The training and validation sets were not available. However, a test set of 5890 compounds with available normal boiling points was collected from the PHYSPROP Database that is included with the EPI Suite. Various compounds having boiling points were excluded (most inorganic compounds, compounds using reduced pressures).
The complete test is available via Internet download at: http://esc.syrres.com/interkow/EpiSuiteData.htm
Substructure searchable data set of boiling point test is available at: http://esc.syrres.com/interkow/EpiSuiteData_ISIS_SDF.htm
5. APPLICABILITY DOMAIN
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that 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. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.
The complete training sets for MPBPWIN's estimation methodology are not available. Therefore, describing a precise estimation domain for this methodology is not possible.
The number of compounds used to derive each of the Stein and Brown descriptors is shown in an Appendix of the EPI Suite help guide, but the maximum number of each descriptor that occurs in each compound is not available.
6. ADEQUACY OF THE RESULT
An adapted Stein & Brown method value was estimated for this substance; the value is therefore considered to be acceptable for a screening assessment. - Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- May/July 2008
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- - Molecular weight: 316.36
- Key result
- Boiling pt.:
- 581.07 °C
- Atm. press.:
- ca. 1 atm
- Conclusions:
- The boiling point of the test material was calculated to be 581.07 °C.
- Executive summary:
The boiling point of the test material was calculated using MPBPVP v1.43 (Sept 2010) 2000 U.S. Environmental Protection Agency. Given that the substance is an organic molecule within the Molecular Weight range of the training set compounds, the prediction is considered to be acceptable.
The boiling point of the test material was calculated to be 581.07 °C (Adapted Stein and Brown Method).
Reference
Boiling Point: 581.07 °C (Adapted Stein and Brown Method)
Description of key information
The boiling point of the test material was calculated to be 581.07 °C (Adapted Stein and Brown Method).
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 581.07 °C
Additional information
The boiling point of the test material was calculated using MPBPVP v1.43 (Sept 2010) 2000 U.S. Environmental Protection Agency. Given that the substance is an organic molecule within the Molecular Weight range of the training set compounds, the prediction is considered to be acceptable. The study was awarded a reliability score of 2 in accordance with the criteria set forth by Klimisch et al. (1997).
The boiling point of the test material was calculated to be 581.07 °C (Adapted Stein and Brown Method).
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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