Registration Dossier
Registration Dossier
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EC number: 246-376-1 | CAS number: 24634-61-5
Additional physico-chemical information
Administrative data
- Endpoint:
- other: Henry's Law Constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Comparable to guideline study
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Cross-reference
- Reason / purpose for cross-reference:
- reference to same study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 003
- Report date:
- 2003
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- a) Calculation based on measured vapour pressure and water solubility
b) QSAR estimate using program Henrywin - GLP compliance:
- no
Test material
- Reference substance name:
- Potassium (E,E)-hexa-2,4-dienoate
- EC Number:
- 246-376-1
- EC Name:
- Potassium (E,E)-hexa-2,4-dienoate
- Cas Number:
- 24634-61-5
- Molecular formula:
- C6H8O2.K
- IUPAC Name:
- potassium (E,E)-hexa-2,4-dienoate
- Details on test material:
- Potassium sorbate (CAS-No.: 24634-61-5) and sorbic acid (CAS-No.:110-44-1) were used for QSAR estimation
Constituent 1
Results and discussion
- Results:
- a) experimentally based:
H = 2.77E-09 Pa × m³/mol
b) QSAR estimates:
H = 5.72 E-05 Pa × m³/mol (bond contributions)
H = 4.99 E-06 Pa × m³/mol (group contributions)
Applicant's summary and conclusion
- Conclusions:
- The estimate based on experimental data is considered to be more reliable since the QSAR model is unable to take into account the ionic nature of the test substance in solution.
a) experimentally based:
H = 2.77 E-09 Pa × m³/mol
b) QSAR estimates:
H = 5.72 E-05 Pa × m³/mol (bond contributions)
H = 4.99 E-06 Pa × m³/mol (group contributions)
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