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EC number: 602-891-7 | CAS number: 122731-59-3
- 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:
- 2001-12-17 to 2002-03-13
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 002
- Report date:
- 2002
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.7 (Degradation: Abiotic Degradation: Hydrolysis as a Function of pH)
- GLP compliance:
- not specified
Test material
- Reference substance name:
- rac-5-Amino-N-(2,3-diacetoxypropyl)-2,4,6-triiodoisophthalamic acid
- EC Number:
- 602-891-7
- Cas Number:
- 122731-59-3
- Molecular formula:
- C15 H15 I3 N2 O7
- IUPAC Name:
- rac-5-Amino-N-(2,3-diacetoxypropyl)-2,4,6-triiodoisophthalamic acid
Constituent 1
- Radiolabelling:
- no
Study design
- Analytical monitoring:
- yes
- Details on sampling:
- At each sampling time two vials from each of the hydrolysis solutions at pH 4, 7 and 9 were removed from the thermostatic bath and aliquots of each vessel were analyzed by HPLC or, in case of the experiment at pH 9, 25 °C, the vials were directly analyzed. The sampling times and the measured concentrations of ZK 91248 are listed in Tables 1 – 2 and 5.
- Buffers:
- Buffer solutions
-0.05 M acetate buffer solution pH 4
0.657 g 0.008 mol sodium acetate p.a. Merck Art. 106268 (M = 82.03 g/mol) and 2.4 mL =0.042 mol acetic acid 100 % p.a. Merck Art. 100063 E (M = 60.05 g/mol, density = 1.05 g/mL) were dissolved to 1000 mL with double distilled water. The pH value was adjusted to 4 by adding acetic acid (see above).
-0.05 M phosphate buffer solution pH 7
4.34 g=0.031 mol disodium hydrogen phosphate Merck Art. 106566 (M = 141.96 g/mol) and 2.64 g=0.019 mol potassium dihydrogen phosphate Merck Art. 105108 (M = 136.09 g/mol) were dissolved to 1000 mL with double distilled water. The pH value was adjusted to 7 by adding 0.1 M sodium hydroxide solution (Titrisol Merck Art. 109959)
-0.05 M borate buffer solution pH 9
2.52 g=0.0125 mol disodium tetraborate Merck Art. 106309 (M = 201.22 g/mol) and 46 mL=0.0046 mol hydrochloric acid Titrisol Merck Art. 109973 (0.1 M) were dissolved to 1000 mL with double distilled water. The pH value was adjusted to 9.00 by adding 0.1 M sodium hydroxide solution (Titrisol Merck Art. 109959). - Details on test conditions:
- Aliquots of the test solutions were filled into sterilized 5 ml autosampler vials which were tightly closed with screw caps. For the experiments at 50 and 80 °C, the vials were incubated in athermostatic water bath at the corresponding test temperature. The temperature was kept constant within ± 0.1 °C. The experiment at 25 °C was conducted in the thermostated cabinet of anautosampler. Prior to incubation the initial concentration of ZK 91248 was measured on the test solutions of pH 4, 7 and 9. During the incubation of the test solutions in the thermostatic water bath possible photolytic degradation of the test substance was prevented by exclusion of light from the hydrolysis solutions by using a thermostatic bath made of stainless steel with a metal cover.
Duration of testopen allclose all
- Duration:
- 92 h
- pH:
- 9
- Temp.:
- 25
- Initial conc. measured:
- 9.99 mg/L
- Duration:
- 25 h
- pH:
- 7
- Temp.:
- 80
- Initial conc. measured:
- 10.34 mg/L
- Duration:
- 360 h
- pH:
- 7
- Temp.:
- 50
- Initial conc. measured:
- 10.68 mg/L
- Duration:
- 360 h
- pH:
- 4
- Temp.:
- 50
- Initial conc. measured:
- 11.12 mg/L
Results and discussion
- Preliminary study:
- yes
- Transformation products:
- yes
Identity of transformation products
- No.:
- #1
Reference
- Reference substance name:
- Unnamed
- IUPAC name:
- rac-5-Amino-N-(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamic acid
- Inventory number:
- InventoryMultipleMappingImpl [inventoryEntryValue=EC 601-093-6]
- CAS number:
- 111453-32-8
- Molecular formula:
- C11 H11 I3 N2 O5
- Molecular weight:
- 631.917
- SMILES notation:
- C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)O)I
- InChl:
- InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)
Dissipation DT50 of parent compoundopen allclose all
- pH:
- 4
- Temp.:
- 25 °C
- DT50:
- > 1 yr
- Remarks on result:
- other: stable according to pretest
- Key result
- pH:
- 7
- Temp.:
- 25 °C
- Hydrolysis rate constant:
- 0 h-1
- DT50:
- 144 d
- Remarks on result:
- other: Arrhenius extrapolation
- pH:
- 9
- Temp.:
- 25 °C
- Hydrolysis rate constant:
- 0.013 h-1
- DT50:
- 52 h
Any other information on results incl. tables
Table 1: Sampling times and measured concentrations of the test compound in the hydrolysis solutions at pH 4, 50 °C
time |
concentration (mean) |
standard deviation of mean concen-tration [mg/l] |
concentration (mean) in % of initial concentration |
0.0 18.5 24.5 48.0 72.0 92.3 165.4 191.1 216.2 259.3 359.7 |
11.12 10.80 11.22 10.92 10.89 10.97 11.16 10.58 10.74 10.68 10.47 |
0.09 0.07 0.58 0.04 0.07 0.12 0.13 0.11 0.16 0.06 0.04 |
100.0 97.1 100.9 98.2 97.9 98.7 100.4 95.1 96.6 96.0 94.2 |
Table 2: Sampling times and measured concentrations of the test compound in the hydrolysis solutions at pH 7, 50 °C
time |
concentration (mean) |
standard deviation of mean concen-tration [mg/l] |
concentration (mean) in % of initial concentration |
0.0 18.5 24.5 48.0 72.0 92.3 165.4 191.1 216.2 259.3 359.7 |
10.68 9.69 9.46 8.22 7.75 6.99 5.15 4.40 3.61 3.42 2.14 |
0.02 0.08 0.03 0.39 0.09 0.07 0.10 0.02 0.06 0.05 0.01 |
100.0 90.7 88.5 76.9 72.6 65.5 48.2 41.2 33.8 32.0 20.0 |
Table 3: Sampling times and measured concentrations of the test compund in the hydrolysis solutions at H 7, 80 °C
solution |
time
|
concentration (mean)
|
concentration (mean) in % of initial concentration |
pH 7/1 |
0 0.9 2.0 3.1 5.4 8.0 15.5 24.5 |
10.34 9.65 8.76 7.64 5.49 4.67 2.24 0.89 |
100.0 93.3 84.7 73.9 53.0 45.2 21.6 8.6 |
pH 7/2 |
0 1.5 2.0 3.0 5.4 8.0 15.5 24.5 |
9.62 8.43 8.11 7.11 5.09 4.37 2.11 0.77 |
100.0 87.6 84.3 73.9 52.9 45.5 21.9 8.0 |
Table 4: Sampling times and measured concentrations of the test compounds in the hydrolysis solutions at pH 9, 25 °C
time
|
concentration (mean)
|
concentration (mean) in % of initial concentration |
0 1.9 3.5 5.2 6.8 8.5 10.2 11.9 47.6 50.1 90.1 91.8 |
9.99 9.74 9.53 9.31 9.16 8.96 8.75 8.58 5.29 5.10 2.93 3.03 |
100.0 97.5 95.3 93.2 91.7 89.7 87.6 85.9 52.9 51.0 29.3 30.3 |
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Executive summary:
The pretest at pH 4, 50°C indicated less than 10% decay and therefore, according to the guideline, the compound is to be considered to be stable at 25°C. At pH 7, 50°C more than 10% were degraded and therefore further experiments at 80°C were performed. The half-lives found in the experiments at elevated temperatures were extrapolated to 25°C with use of the Arrhenius equation. The hydrolysis at pH 9 was directly monitored at 25°C.
The rate constants and half-lives at 25 °C are
pH
k
[h-1]
95 % confidence intervals for k
[h-1]
half-life
95 % confidence intervals for half-life
4
-
-
stable*
-
7
2.001 · 10-4
1.856 · 10-4 - 2.146· 10-4
144 d
135 ¿ 156 d
9
1.334 · 10-2
1.316 · 10-2 - 1.353· 10-2
52.0 h
51.2 ¿ 52.7 h
* criterion according to EC testing guideline C.7: half-life > 1 year at 25 °C
The hydrolysis rates increase with pH, indicating a base-catalized hydrolysis.
wo ester functions are present in the molecule leading to three possible hydrolysis products by cleavage of one of the ester functions or of both of them. Two of the products can be identified by peaks at 1.3 and 2.3 min in the chromatograms of the hydrolysis solutions at pH 7.
The peak at 2.3 min is an intermediate product (product of single ester cleavage) since its peak area only increases until one half-life and then decreases. The peak at 1.3 min appears to be the final hydrolysis product obtained by hydrolysis of both ester functions.
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