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Diss Factsheets

Administrative data

Endpoint:
hydrolysis
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Well documented study. No half lifes were calculated

Data source

Reference
Reference Type:
publication
Title:
General Base Catalysis of Ester Hydrolysis
Author:
Jencks WP & Carriuolo J
Year:
1961
Bibliographic source:
Contribution No. 87 from the Graduate Department of Biochemistry, Brandeis University

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
according to Jencks WP & Carriuolo J, ibid., 82, 675 (1960)
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Ethyl difluoroacetate
EC Number:
207-223-4
EC Name:
Ethyl difluoroacetate
Cas Number:
454-31-9
Molecular formula:
C4H6F2O2
IUPAC Name:
ethyl 2,2-difluoroacetate
Details on test material:
- Name of test material (as cited in study report): ethyl difluoroacetate
- Analytical purity: not reported

Study design

Buffers:
- pH: 4.2
- Type and final molarity of buffer: Aniline in 1% ethanol, 02-0.8 M
- pH: 4.8
- Type and final molarity of buffer: Aniline in 1% ethanol, 01-0.4 M

- pH: 4.3
- Type and final molarity of buffer: K acetate in 1% ethanol, 01-0.4
- pH: 4.9
- Type and final molarity of buffer: K acetate in 1% ethanol, 01-0.4

- pH: 7.0
- Type and final molarity of buffer: Imidazole in 1% ethanol, 01-0.4
- pH: 7.3
- Type and final molarity of buffer: Imidazole in 1% ethanol, 01-0.4
- pH: 7.5
- Type and final molarity of buffer: Imidazole in 1% ethanol, 01-0.4
Details on test conditions:
TEST SYSTEM
Test vessels: glass-stoppered tubes with small air space
Test volume: 5-10 ml

Results and discussion

Details on hydrolysis and appearance of transformation product(s):
The presence of free fluoride ions was measured in aliquots of reaction mixtures with 0.02 M ethyl difluoroaceate in acetate buffer and 0.01 M ethyl difluoroaceate in imidazole buffer, respectively.
Dissipation DT50 of parent compoundopen allclose all
pH:
4.2
Temp.:
25 °C
Hydrolysis rate constant:
0.003 min-1
Type:
(pseudo-)first order (= half-life)
Remarks on result:
other: Buffer Aniline 0.2 - 0.8 M)
pH:
4.9
Temp.:
25 °C
Hydrolysis rate constant:
0.003 min-1
Type:
(pseudo-)first order (= half-life)
Remarks on result:
other: Buffer K acetate (0.1 - 0.8 M)
pH:
7
Temp.:
25 °C
Hydrolysis rate constant:
0.033 min-1
Type:
(pseudo-)first order (= half-life)
Remarks on result:
other: Buffer Imidazole (0.1 - 0.4 M)
pH:
7.5
Temp.:
25 °C
Hydrolysis rate constant:
0.08 min-1
Type:
(pseudo-)first order (= half-life)
Remarks on result:
other: Buffer Imidazole (0.1 - 0.4 M)
Details on results:
Analysis: No free fluoride ions were found (Detection limit 0.001 M)

Applicant's summary and conclusion

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