Registration Dossier
Registration Dossier
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EC number: 222-908-8 | CAS number: 3658-77-3
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
Data source
Reference
- Reference Type:
- publication
- Title:
- Quantification of 4-hydroxy-2,5-dimethyl-3-furanone in fruit samples using solid phase microextraction coupled with gas chromatography–mass spectrometry
- Author:
- Yong Chen, Leonard M. Sidisky
- Year:
- 2 011
- Bibliographic source:
- Journal of Chromatography A, 1218 (2011) 6817– 6822
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 112 (Dissociation Constants in Water)
- Version / remarks:
- titration
Test material
- Reference substance name:
- 4-hydroxy-2,5-dimethylfuran-2(3H)-one
- EC Number:
- 222-908-8
- EC Name:
- 4-hydroxy-2,5-dimethylfuran-2(3H)-one
- Cas Number:
- 3658-77-3
- Molecular formula:
- C6H8O3
- IUPAC Name:
- 4-hydroxy-2,5-dimethylfuran-3(2H)-one
- Test material form:
- solid
- Details on test material:
- - Name of test material (as cited in study report): Furaneol
- Physicalform: Solid
- Analytical purity: obtained from Aldrich (no purity, no batch number)
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- No.:
- #1
- pKa:
- 8.56
- Temp.:
- 20 °C
Any other information on results incl. tables
pKa for furaneol was determined as 8.56 ±0.01 (20°C, n = 3) with the titration and the least-square non-linear regression method.
The method had been validated by titrating NaH2PO4 aqueous solutions with NaOH standard solutions. And the pKa2 for phosphoric acid was determined to be 7.15 ±0.06.
Applicant's summary and conclusion
- Conclusions:
- Ionisation occurs in the environmental pH range.
- Executive summary:
The publication describes determination of dissociation constant as preliminary work to other main study.
The procedure is similar to the OECD guideline, titration method with NaOH, at 20°C.
The pKa was determined to be 8.56.
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