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EC number: 805-733-7 | CAS number: 256504-39-9
- 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
Hydrolysis
Administrative data
- Endpoint:
- hydrolysis
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 201-12-03 to 2019-09-10
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 111 (Hydrolysis as a Function of pH)
- Version / remarks:
- adopted April 13, 2004.
- GLP compliance:
- yes (incl. QA statement)
Test material
- Reference substance name:
- ethyl 5-amino-1-[(2-fluorophenyl)methyl]-1H-pyrazole-3-carboxylate
- EC Number:
- 805-733-7
- Cas Number:
- 256504-39-9
- Molecular formula:
- C13H14FN3 O2
- IUPAC Name:
- ethyl 5-amino-1-[(2-fluorophenyl)methyl]-1H-pyrazole-3-carboxylate
- Test material form:
- solid
Constituent 1
- Radiolabelling:
- no
Study design
- Analytical monitoring:
- yes
- Remarks:
- HPLC-UV
- Details on sampling:
- Preliminary Test (Tier 1)
Test Duration: The incubation was terminated after 5 days.
Sampling of the Test Samples: pH 4, 7 and 9: 0, 3, 24, 120 h
At each sampling point, samples were taken in duplicate.
Main Test (Tier 2)
Test Duration: The incubation at pH 9 was terminated after 30 d (20°C) and 10 d (40°C and 50°C).
Sampling of the Test Samples:
20°C: 0 h, 6 h, 1 d, 2 d, 4 d, 7 d, 10 d, 16 d, 23 d, 30 d
40°C: 0 h, 3 h, 6 h, 9 h, 1 d, 2 d, 3 d, 4 d, 8 d, 10 d
50°C: 0 h, 3 h, 6 h, 9 h, 1 d, 2 d, 3 d, 4 d, 7 d, 10 d
At each sampling point, samples were taken in duplicate. - Buffers:
- Sterile aqueous solutions buffered at pH 4, 7 and 9.
The pH of each buffer solution was measured with a calibrated pH meter.
pH 4: 0.05 M acetate buffer
820 mL acetic acid (0.1 M) was added to 180 mL sodium acetate (0.1 M). The solution was filled up to 2000 mL with pure water.
pH 7: 0.05 M phosphate buffer
592 mL NaOH (0.1 M) was added to 1000 mL potassium dihydrogenphosphate (0.1 M). The solution was filled up to 2000 mL with pure water.
pH 9: 0.05 M boric acid buffer
426 mL NaOH (0.1 M) was added to 1000 mL of a solution of boric acid (0.1 M) in potassium chloride (0.1 M). The solution was filled up to 2000 mL with pure water. - Details on test conditions:
- Test Units
Test Vessels: Glass flasks (hermetically closed) were used for the test.
Test Conditions
Temperature:
Preliminary test (Tier 1): 50°C ± 0.2°C
Main test (Tier 2): 50°C ± 0.1°C; 40°C ± 0.6°C; 20°C ± 1.5°C
Light Conditions: The samples were incubated in the dark.
Anoxic Conditions: To avoid oxidation the buffer solutions were purged with inert gas (nitrogen) prior to sterilisation.
Sterile Conditions: Degased buffer solutions and the used glassware were sterilised using an autoclave (20 min at 121°C) prior to application or heated in a oven (180°C, > 3 h) prior to application.
Application
Stock/Application Solutions
Stock Solution of the Test Item:
Two individual stock solutions (A and B) were prepared in acetonitrile with a concentration of 5.0 g/L.
Application Solution of the Test Item: The stock solutions were used for application.
Application of the Test Samples
The final concentration of the test item in the aqueous phase was below 0.01 M or half of its water solubility and the content of organic was < 1% v/v. The sample solutions were prepared with a volume of 50 mL and 200 mL and aliquots were transferred to the test vessels for incubation. Each replicate (A and B) was prepared individually.
Application procedure (per replicate):
Test phase/pH/Volume stock solution/Total sample volume/Test item concentration
-/-/[µL]/[mL]/[mg/L]
Tier 1/4, 7 and 9/500/50/50
Tier 2/9/2000/200/50
Number of Samples:
The following total number of samples was prepared:
Preliminary test (Tier 1): 16 per pH
Main test (Tier 2): 20 per temperature
Preparation of the Blank Samples
Blank Samples: A blank sample for each pH was prepared which consisted of the buffer solution without application of the test item.
Number of Samples: One blank sample of each buffer solution was prepared.
Course of the Study
Aqueous samples were incubated and samples were taken at specific time points.
Duration of testopen allclose all
- Duration:
- 30 d
- pH:
- 9
- Temp.:
- 20 °C
- Initial conc. measured:
- 50.7 mg/L
- Duration:
- 72 h
- pH:
- 9
- Temp.:
- 40 °C
- Initial conc. measured:
- 50.4 mg/L
- Duration:
- 10 h
- pH:
- 9
- Temp.:
- 50 °C
- Initial conc. measured:
- 50.2 mg/L
- Number of replicates:
- At each sampling point, samples were taken in duplicate.
Test Duration: The incubation at pH 9 was terminated after 30 d (20°C) and 10 d (40°C and 50°C).
Sampling of the Test Samples:
20°C: 0 h, 6 h, 1 d, 2 d, 4 d, 7 d, 10 d, 16 d, 23 d, 30 d
40°C: 0 h, 3 h, 6 h, 9 h, 1 d, 2 d, 3 d, 4 d, 8 d, 10 d
50°C: 0 h, 3 h, 6 h, 9 h, 1 d, 2 d, 3 d, 4 d, 7 d, 10 d - Positive controls:
- no
- Negative controls:
- no
- Statistical methods:
- Calculations:
Examples of data evaluation are shown in the
Result Evaluation
Degradation Time (DT50 and DT90):
Kinetic analysis and calculation of DT50 and DT90 values were performed using Cake (Version 3.2, Tessella).
Arrhenius Equation:
A plot of ln k versus 1/T gives a straight line with a slope of –E/R. The activation energy (E) was calculated by regression analysis.
ln k=(-E)/(R∙T)+ln A
k = rate constant, measured at different temperatures
E = activation energy [kJ/mol]
T = absolute temperature [K]
R = gas constant [8.314 J/mol*K]
DT50 or DT90 values were calculated by applying appropriate kinetic model calculations (non-GLP).
Presented Numerical Values:
All calculations were performed by electronic devices and software with varying decimal places. Numerical values were generally displayed with a smaller degree of precision (number of digits) and rounding differences may be observed in the results tables.
Results and discussion
- Preliminary study:
- Results of the Preliminary Test (Tier 1)
Values given are averages obtained from duplicate samples.
pH 4, 7 and 9:
Samples were incubated at three different pH-values and at one temperature. The test was carried out for 5 days. During incubation the concentration of the test item remained stable at pH 4 and 7 (recoveries: 104.1 and 99.2% of the nominal applied concentration, respectively). In case of pH 9 recoveries were < LOQ after 5 days. Thus the test item can be stated as hydrolytically stable at pH 4 and 7 and hydrolytically unstable at pH 9. The main test (Tier 2) was performed at pH 9. - Test performance:
- 1) Concerning (Study Plan): 2.2.3 Test Conditions
According to Study Plan: The temperatures will be maintained to at least ± 0.5°C.
Deviation to Study Plan: Main test (Tier 2): 40°C ± 0.6°C; 20°C ± 1.5°C
Reason for Deviation: Technical reason during sample placement (40°C) and incubation (20°C).
Presumed Effect on the Study: None. For the samples incubated at 40°C the deviation was of minor extent and only for a short period. For the samples at 20°C the devation was for a longer period of time but of minor extent as well (18 days, temp. range 18.5-18.7°C; 12 days, temp. range: 19.6-19.8°C). Incubation at 20°C (mean: 19.2°C) was considered acceptable.
2) Concerning (Study Plan): 2.4.2 Sampling Schedule
According to Study Plan: Main Test (Tier 2): Each test will be performed until 90% hydrolysis of the test item will be observed or for 30 days whichever will come first.
Deviation to Study Plan: At the end of incubation (10 days) of pH 9 at 40°C, 13.3% of the nominal applied concentration was found which corresponds to a hydrolysis of 86.7%.
Reason for Deviation: The test at pH 9, 40°C was not performed until 90% hydrolysis of the test item was observed or for 30 days.
Presumed Effect on the Study: None. The incubation period was sufficiently long to determine the DT50 value and the degradation pattern unequivocally. - Transformation products:
- not measured
Total recovery of test substance (in %)open allclose all
- % Recovery:
- 61.7
- St. dev.:
- 1
- pH:
- 9
- Temp.:
- 20 °C
- Duration:
- 30 d
- % Recovery:
- 13.3
- St. dev.:
- 4
- pH:
- 9
- Temp.:
- 40 °C
- Duration:
- 10 d
- % Recovery:
- < 10
- St. dev.:
- 0
- pH:
- 9
- Temp.:
- 50 °C
- Duration:
- 10 d
Dissipation DT50 of parent compoundopen allclose all
- pH:
- 9
- Temp.:
- 20 °C
- Hydrolysis rate constant:
- 0.017 d-1
- DT50:
- 40.3 d
- Type:
- (pseudo-)first order (= half-life)
- pH:
- 9
- Temp.:
- 40 °C
- Hydrolysis rate constant:
- 0.205 d-1
- DT50:
- 3.4 d
- Type:
- (pseudo-)first order (= half-life)
- pH:
- 9
- Temp.:
- 50 °C
- Hydrolysis rate constant:
- 0.65 d-1
- DT50:
- 1.1 d
- Type:
- (pseudo-)first order (= half-life)
- Details on results:
- Results of the Main Test (Tier 2)
Values given are averages obtained from duplicate samples.
pH 9:
Samples were incubated at 20, 40 and 50°C. The test was carried out for 30 days (20°C) and 10 days (40/50°C). During incubation the concentration of the test item decreased. At the end of incubation recoveries were 61.7 and 13.3% of the nominal applied concentration and < LOQ (10% of the nominal applied concentration) at 20, 40 and 50°C, respectively.
Hydrolysis rate constants and corresponding DT50 and DT90 values for the test item were determined for each temperature:
20°C: k = 0.0172 d-1 ;DT50 = 40.3 d; DT90 = 134.0 d
40°C: k = 0.2049 d-1 ;DT50 = 3.4 d; DT90 = 11.2 d
50°C: k = 0.6495 d-1 ;DT50 = 1.1 d; DT90 = 3.6 d
The hydrolysis rate constant and the corresponding DT50 value was calculated for a temperature of 25°C based on the arrhenius parameters:
25°C: k = 0.033 d-1 ;DT50 = 21.0 d
Summary and Conclusion
The test item was found to be hydrolytically stable at pH 4 and 7 (DT50 > 1 year at 25°C) and hydrolytically unstable at pH 9.
The main test (Tier 2) was performed at pH 9. At the end of incubation, recoveries (mean) were 61.7 and 13.3% of the nominal applied concentration and < LOQ (10% of the nominal applied concentration) at 20, 40 and 50°C, respectively.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Remarks:
- , Accuracy of the Applied Concentration: 0 h recoveries of the samples: Preliminary test (Tier 1): 96.9-100.8% of the nominal applied concentration. Main test (Tier 2): 100.4-101.4% of the nominal applied concentration.
- Conclusions:
- The test item was found to be hydrolytically stable at pH 4 and 7 (DT50 > 1 year at 25°C) and hydrolytically unstable at pH 9.
The main test (Tier 2) was performed at pH 9. At the end of incubation, recoveries (mean) were 61.7 and 13.3% of the nominal applied concentration and < LOQ (10% of the nominal applied concentration) at 20, 40 and 50°C, respectively. - Executive summary:
Title: Aminopyrazol: Hydrolysis as a Function of pH [OECD 111]
Test Item: Aminopyrazol
Guidelines/Recommendations:
This study was based on the procedures indicated by the following internationally accepted guidelines and recommendations:
OECD Guideline for Testing of Chemicals No. 111: "Hydrolysis as a function of pH", adopted April 13, 2004.
GLP: Yes (certified laboratory)
Purpose: The purpose of the study was to determine the rate of hydrolysis of Aminopyrazol at different environmentally relevant pH-values and at different temperatures.
Test Setup: Test Vessels:
Glass flasks were used for the test.
Aqueous Solution:
Sterile aqueous solutions buffered at pH 4, 7 and 9.
Test Conditions:
In the dark at, Preliminary test (Tier 1): 50°C ± 0.2°C
Main test (Tier 2): 50°C ± 0.1°C; 40°C ± 0.6°C; 20°C ± 1.5°C
Treatment Rate: 50 mg/L (two individual replicates)
Results:
The test item was found to be hydrolytically stable at pH 4 and 7 (DT50 > 1 year at 25°C) and hydrolytically unstable at pH 9.
The main test (Tier 2) was performed at pH 9. At the end of incubation, recoveries (mean) were 61.7 and 13.3% of the nominal applied concentration and < LOQ (10% of the nominal applied concentration) at 20, 40 and 50°C, respectively.
Hydrolysis rate constants and corresponding DT50 and DT90 values for the test item were determined for each temperature:
20°C: k = 0.0172 d-1 ;DT50 = 40.3 d; DT90 = 134.0 d
40°C: k = 0.2049 d-1 ;DT50 = 3.4 d; DT90 = 11.2 d
50°C: k = 0.6495 d-1 ;DT50 = 1.1 d; DT90 = 3.6 d
The hydrolysis rate constant and the corresponding DT50 value was calculated for a temperature of 25°C based on the arrhenius parameters:
25°C: k = 0.033 d-1 ;DT50 = 21.0 d
This study is classified acceptable and satisfies the guideline requirements for hydrolysis studies.
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