Registration Dossier
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EC number: 214-333-6 | CAS number: 1121-60-4
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation method
- Justification for type of information:
- QSAR prediction
Data source
Reference
- Title:
- EPI Suite Version 4.10
- Year:
- 2 012
- Bibliographic source:
- HenryWin v3.20
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:
- Pyridine-2-carbaldehyde
- EC Number:
- 214-333-6
- EC Name:
- Pyridine-2-carbaldehyde
- Cas Number:
- 1121-60-4
- Molecular formula:
- C6H5NO
- IUPAC Name:
- pyridine-2-carbaldehyde
- Test material form:
- not specified
- Details on test material:
- - Name of test material (as cited in study report) : 2-Pyridinecarboxaldehyde
- SMILES : O=Cc(nccc1)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
- Remarks on result:
- other: Group method estimation : Incomplete result
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 an "Incomplete Result".
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