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EC number: 434-770-8 | CAS number: 55314-16-4
- 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:
- 20 July 2000 - 1 August 2000
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: This study has been performed according to OECD and EC guidelines and according to GLP principles.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 000
- Report date:
- 2000
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.7 (Degradation: Abiotic Degradation: Hydrolysis as a Function of pH)
- Deviations:
- no
- GLP compliance:
- yes
Test material
- Reference substance name:
- -
- EC Number:
- 434-770-8
- EC Name:
- -
- Cas Number:
- 55314-16-4
- Molecular formula:
- C10 H12 N2 O1
- IUPAC Name:
- 3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one
- Details on test material:
- Identification: STI571 Y5A
Description: Brown solid
Batch: 0093800007
Purity: >95%
Test substance storage: In refrigerator in the dark
Stability under storage conditions: Not indicated
Expiry date: 08 May 2001
Constituent 1
- Radiolabelling:
- no
Study design
- Analytical monitoring:
- yes
- Details on sampling:
- Preparation of the test solutions:
Prior to the start of each test, the test solutions were freshly prepared. Test substance amounts of approximately 80 mg were weighed into 50.0 ml volumetric flasks. The flasks were filled up to the mark with aqueous solutions buffered at pH 4, pH 7 and pH 9, respectively. The resultant solutions were filter-sterilized through a 0.2 µm membrane filter (FP 030/3, Schleicher & Schuell, 's-Hertogenbosch, The Netherlands) and transferred into sterile glass vessels. To exclude oxygen, nitrogen gas was bubbled through each solution for 5 minutes. Thereafter, each vessel was tightly sealed with a septum-crimpcap.
Preliminary test (preliminary test according to EEC Guideline C.7.):
After preparation, the test solutions at pH 4, pH 7 and pH 9 were placed in a thermostatically controlled waterbath at 50.0 ± 0.5°C in the dark. The concentration of the test substance was determined immediately after preparation (t=0) and after 2.4 hours (all test solutions) and 5 days (test solutions at pH 7 and pH 9) of incubation. At each sampling point, a 2 ml sample was taken for pretreatment and analysis.
For each test solution, the pH value of each sample was measured at room temperature.
Testing of pseudo-first order kinetics (Test 1 according to EEC guideline C.7):
During the preliminary test, significant hydrolysis (i.e. a decrease in test substance concentration at 50°C < 50% after 2.4 hours but > 10% after 5 days) was observed at pH 7 and pH 9. Therefore, Test 1 was carried out at these pH values.
After preparation, the test solutions pH 7 and pH 9 were placed in a thermostatically controlled waterbath at 70.0 ± 0.5°C in the dark. The concentration of the test substance at pH 7 was determined immediately after preparation (t=0) and 3, 4, 4.5, 6 and 7 hours after t=0. The concentration of the test substance at pH 9 was determined immediately after preparation (t=0) and 4, 4.5, 5, 6, 7 and 8 hours after t=0. At each sampling point, a 2 ml sample was taken for pretreatment and analysis.
For each test solution, the logarithms of the relative concentrations between 80% and 30% (i.e. between 20% and 70% hydrolysis) were plotted against time. Because these were straight lines, the reaction was considered to be (pseudo)-first order and Test 3 according to EEC guideline C.7 was performed. The results from Test 1 for pH 7 and pH 9 were also used for the calculation of the rate constant at 25˚C in Test 3.
Determination of the half-life time (t½) at 25°C (Test 3 according to EEC guideline C.7):
Because the resultant lines from Test 1 were straight lines for pH 7 and pH 9, Test 3 was carried out. Because Test 1 at pH 7 and pH 9 were performed at 70°C, Test 3 was performed at only one temperature > 50°C (i.e. 60°C) for pH 7 and pH 9.
After preparation, each test solution was placed in a thermostatically controlled waterbath at the specified temperature, and in the dark. For pH 7 at 60°C, the concentration of the test substance was determined immediately after preparation (t=0) and 23, 24, and 26 hours after t=0. For pH 9 at 60°C, the concentration of the test substance was determined immediately after preparation (t=0) and 16, 17 and 19 hours after t=0. At each sampling point, a 2 ml sample was taken for pretreatment and analysis. The logarithms of all relative concentrations were plotted against time for these pH values.
For each test solution, the pH value of each sample was measured at room temperature. - Buffers:
- 0.05 M acetate buffer pH 4: sodium acetate/acetic acid/Milli-Q water
0.05 M phosphate buffer pH 7: potassium dihydrogen phosphate/ sodium hydroxide/Milli-Q water
0.05 M borate buffer pH 9: boric acid/potassium chloride/sodium hydroxide/Milli-Q water
Duration of testopen allclose all
- Duration:
- 2.4 h
- pH:
- 4
- Temp.:
- 50 °C
- Initial conc. measured:
- 250 mg/L
- Duration:
- 5 d
- pH:
- 7
- Temp.:
- 50 °C
- Initial conc. measured:
- 1 659 mg/L
- Duration:
- 19 h
- pH:
- 7
- Temp.:
- 60 °C
- Initial conc. measured:
- 1 406 mg/L
- Duration:
- 7 h
- pH:
- 7
- Temp.:
- 70 °C
- Initial conc. measured:
- 1 648 mg/L
- Duration:
- 5 d
- pH:
- 9
- Temp.:
- 50 °C
- Initial conc. measured:
- 1 576 mg/L
- Duration:
- 26 h
- pH:
- 9
- Temp.:
- 60 °C
- Initial conc. measured:
- 1 722 mg/L
- Duration:
- 8 h
- pH:
- 9
- Temp.:
- 70 °C
- Initial conc. measured:
- 1 649 mg/L
- Number of replicates:
- Two replicate analyses
- Positive controls:
- no
- Negative controls:
- no
Results and discussion
- Preliminary study:
- At pH 4, a decrease in concentration > 50% was observed after 2.4 hours (half-life time at 25°C < 1 day). At pH 7 and pH 9, a decrease in concentration < 50% after 2.4 hours but > 10% after 5 days was observed.
- Test performance:
- No further testing was necessary at pH 4. Subsequent tests were performed at pH 7 and pH 9.
- Transformation products:
- not specified
Total recovery of test substance (in %)
- % Recovery:
- 10
- pH:
- 4
- Temp.:
- 50 °C
- Duration:
- 2.4 h
Dissipation DT50 of parent compoundopen allclose all
- pH:
- 7
- Temp.:
- 60 °C
- Hydrolysis rate constant:
- 0.029 h-1
- DT50:
- 23.7 h
- Type:
- (pseudo-)first order (= half-life)
- Remarks on result:
- other: y = -0.0127x + 2.000
- pH:
- 7
- Temp.:
- 70 °C
- Hydrolysis rate constant:
- 0.088 h-1
- DT50:
- 7.84 h
- Type:
- (pseudo-)first order (= half-life)
- Remarks on result:
- other: y = -0.0384x + 1.996
- pH:
- 9
- Temp.:
- 60 °C
- Hydrolysis rate constant:
- 0.021 h-1
- DT50:
- 0.053 h
- Type:
- (pseudo-)first order (= half-life)
- Remarks on result:
- other: y = -0.0089x + 2.000
- pH:
- 9
- Temp.:
- 70 °C
- Hydrolysis rate constant:
- 0.053 h-1
- DT50:
- 13.1 h
- Type:
- (pseudo-)first order (= half-life)
- Remarks on result:
- other: y = -0.0230x + 2.000
- Details on results:
- See table below.
Any other information on results incl. tables
Code pH -temp. |
Measured pH value |
Time [hours] |
Concentration test substance1 [mg/l] |
Relative concentration [%] |
Logarithm relative conc. |
|
|
|
|
|
|
7-60°C |
7.0 |
0 |
1406 |
100 |
2.00 |
|
7.0 |
16 |
883 |
63 |
1.80 |
|
7.0 |
17 |
854 |
61 |
1.78 |
|
7.0 |
19 |
806 |
57 |
1.76 |
|
|
|
|
|
|
9-60°C |
9.0 |
0 |
1722 |
100 |
2.00 |
|
9.0 |
23 |
1071 |
62 |
1.79 |
|
9.0 |
24 |
1055 |
61 |
1.79 |
|
9.0 |
26 |
1009 |
59 |
1.77 |
|
|
|
|
|
|
7-70°C |
7.1 |
0 |
1648 |
100 |
2.00 |
|
7.1 |
3 |
1244 |
75 |
1.88 |
|
7.0 |
4 |
1132 |
69 |
1.84 |
|
7.0 |
4.5 |
1087 |
66 |
1.82 |
|
7.0 |
6 |
966 |
59 |
1.77 |
|
7.0 |
7 |
889 |
54 |
1.73 |
|
|
|
|
|
|
9-70°C |
9.0 |
0 |
1649 |
100 |
2.00 |
|
9.0 |
4 |
1358 |
82 |
1.92 |
|
9.0 |
4.5 |
1299 |
79 |
1.90 |
|
9.0 |
5 |
1262 |
77 |
1.88 |
|
9.0 |
6 |
1183 |
72 |
1.86 |
|
9.0 |
7 |
1133 |
69 |
1.84 |
|
9.0 |
8 |
1084 |
66 |
1.82 |
|
|
|
|
|
|
1 Mean of duplicate analysis. The maximum deviation between the responses was < 10%.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- STI571 Y5A is hydrolytically unstable (half-life time at 25°C < 1 day) in aqueous solutions buffered at pH 4.
At pH 7, the half-life times are 23.7 hours (60°C) and 7.84 hours (70°C). From these values the half-life time at 25°C in aqueous solutions buffered at pH 7 was calculated to be 2040 hours.
At pH 9, the half-life times are 33.7 hours (60°C) and 13.1 hours (70°C). From these values the half-life time at 25°C in aqueous solutions buffered at pH 9 was calculated to be 1523 hours.
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