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Diss Factsheets
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EC number: 210-952-0 | CAS number: 626-55-1
- 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
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Boiling point
Administrative data
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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: MPBPWIN version 1.43; integrated within the Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11; September 2010 (model development); November 2012 (model publication)
2. MODEL (incl. version number): MPBPWIN version 1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CAS RN
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 + ∑ ( ni * gi )
where
gi is a group increment value and ni is the number of times the group occurs in the compound.
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).
5. APPLICABILITY DOMAIN:
(i) All constituents fall within the Molecular Weight ranges domain.
(ii) No substances have functional groups or features not in the training set of the model and/or for which no fragment constants and correction factors available. No constituents contain multiple fragment instances than the maximum of the training set.
6. ADEQUACY OF THE RESULT:
a) QSAR model is scientifically valid.
b) The substance falls within the applicability domain of the QSAR model.
c) The prediction is fit for regulatory purpose.
The prediction is adequate as 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.
Data source
Reference
- Reference Type:
- other: QSAR predicted value
- Title:
- MPBPWIN v. 1.43 (Epi Suite) - Boiling Point
- Year:
- 2 012
- Bibliographic source:
- Stein, S.E. and Brown, R.L. 1994. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 34: 581-7.
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Version / remarks:
- QSAR predicted value
- Principles of method if other than guideline:
- QSAR predicted value.
- GLP compliance:
- no
- Type of method:
- other: QSAR predicted value.
Test material
- Reference substance name:
- 3-bromopyridine
- EC Number:
- 210-952-0
- EC Name:
- 3-bromopyridine
- Cas Number:
- 626-55-1
- Molecular formula:
- C5H4BrN
- IUPAC Name:
- 3-bromopyridine
- Test material form:
- liquid
- Details on test material:
- No other details on test material were provided.
Constituent 1
- Specific details on test material used for the study:
- No specific details on test material used for the study was provided.
Results and discussion
Boiling point
- Key result
- Boiling pt.:
- 172.42 °C
- Atm. press.:
- ca.
- Remarks on result:
- other: QSAR predicted value.
Applicant's summary and conclusion
- Conclusions:
- MPBPWIN v.1.43 (Epi Suite) predicted that 3-bromopyridine has a boiling point of 172.42 °C. The training dataset of MPBPWIN also includes the experimental boiling point data of 3-bromopyridine which is 173 °C.
- Executive summary:
MPBPWIN v.1.43 (Epi Suite) predicted that 3-bromopyridine has a boiling point of 172.42 °C. The training dataset of MPBPWIN also includes the experimental boiling point data of 3-bromopyridine which is 173 °C. Further, this is a valid model for this substance which falls into its applicability domain as explained in the attached reports.
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.
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