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EC number: 212-832-3 | CAS number: 872-85-5
- 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
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: software application
- Title:
- US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; HenryWin v3.20
- Author:
- U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
- Year:
- 2 012
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuite.htm
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6 , May 2008
- Principles of method if other than guideline:
- The calculation of the Henry´s Law Constant of the test material was performed with US-EPA software EPIWIN/HENRYWIN v3.20. The Program uses two different models for this approach: Bond Method and Group Method.
- GLP compliance:
- no
- Remarks:
- (not applicable)
Test material
- Reference substance name:
- Isonicotinaldehyde
- EC Number:
- 212-832-3
- EC Name:
- Isonicotinaldehyde
- Cas Number:
- 872-85-5
- Molecular formula:
- C6H5NO
- IUPAC Name:
- pyridine-4-carbaldehyde
- Test material form:
- not specified
- Details on test material:
- - Name of test material (as cited in study report) : 4-Pyridinecarboxaldehyde
- SMILES : O=Cc(ccnc1)c1
Constituent 1
Results and discussion
Henry's Law constant Hopen allclose all
- H:
- 0.002 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond method estimation
- H:
- 0.003 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Group method estimation
Applicant's summary and conclusion
- Conclusions:
- The study report describes a scientifically accepted calculation method for the biodegradability prediction using the US-EPA software HENRYWIN v3.20 .No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The prediction for the distribution between aqueous solution and air for the test substance was determined by the computer program HENRYWIN v3.20 (EPIWIN software) by US-EPA . Henry´s law states that the solubility of a gas in a liquid solution at a constant temperature will be proportional to the partial pressure of the gas which is above the solution (Henry, W., 1803). Sometimes, the term “air/water partition coefficient” refers to the dimensionless Henry´s law constant (HLC) and therefore describes the ration of the equilibrium concentration of a dissolved substance in air and water.
The program calculates the Henry´s Law Constant based on the Bond Method of 1.78 E-003 Pa*m³/mol at an ambient temperature of 25 °C. The Group Method shows a result of 3.19 E-003 Pa*m³/mol at an ambient temperature of 25 °C.
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