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EC number: 233-418-9 | CAS number: 10149-98-1
Biodegradation in water and sediment: simulation tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: sediment simulation testing
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Fugacity Model by EPI Suite estimation database
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid
- Molecular formula : C18H16N4O12S3
- Molecular weight : 576.538 g/mol
- Smiles notation : O=C(O)C1=NN(C(=O)[C@@H]1\N=N\c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
- InChl : 1S/C18H16N4O12S3/c23-17-15(16(18(24)25)21-22(17)12-3-7-14(8-4-12)36(28,29)30)20-19-11-1-5-13(6-2-11)35(26,27)10-9-34-37(31,32)33/h1-8,15H,9-10H2,(H,24,25)(H,28,29,30)(H,31,32,33)/b20-19+
- Substance type: Organic
- Physical state: Solid - Radiolabelling:
- not specified
- Oxygen conditions:
- other: estimation
- Inoculum or test system:
- not specified
- Parameter followed for biodegradation estimation:
- test mat. analysis
- Details on study design:
- Level III Fugacity model
EPI Suite contains a Level III fugacity model. In general, fugacity models predict the partitioning of an organic compound in an evaluative environment. A Level III model assumes steady-state but not equilibrium conditions. The Level III model in EPI Suite predicts partitioning between air, soil, sediment and water using a combination of default parameters and various input parameters that may be user defined or estimated by other programs within EPI Suite.
The model environment consists of 4 main compartments: air, water sediment and soil. There are also sub-compartments such as an aerosol phase, suspended solids, and biota phase, within specific main compartments. A fixed temperature of 25ᵒC is assumed. Mass transport between the compartments via volatilization, diffusion, deposition and runoff are modeled. level III models is a steady state, non-equilibrium model. Steady state conditions mean that the change in concentration of a chemical in each compartment (i) with respect to time eventually approaches zero. The model does not assume that a common equilibrium (fugacity) exists between the phases, so if a chemical is emitted into one compartment it can partition to the other compartments. Loss of chemical occurs through two processes: reaction and advection. Reaction is the biotic or abiotic degradation of the chemical that is calculated using the user specified or model calculated half-lives of the chemical in each of the 4 main compartments. Advection processes are considered for the air, water and sediment compartments. Advection is the removal of chemical from a compartment through losses other than degradation (reaction). The rate of advection in a given compartment is determined by a flow rate (m3/hour), calculated by dividing the volume of the compartment by an advection time. - Compartment:
- water
- % Recovery:
- 35.5
- Remarks on result:
- other: Other details not known
- Compartment:
- sediment
- % Recovery:
- 0.089
- Remarks on result:
- other: Other details not known
- Key result
- % Degr.:
- 50
- Parameter:
- other: Half-life in water
- Sampling time:
- 60 d
- Remarks on result:
- other: Other details not known
- Key result
- % Degr.:
- 50
- Parameter:
- other: Half-life in sediment
- Sampling time:
- 541.66 d
- Remarks on result:
- other: Other details not known
- Key result
- Compartment:
- water
- DT50:
- 60 d
- Type:
- other: estimated data
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Key result
- Compartment:
- sediment
- DT50:
- 541.66 d
- Type:
- other: estimated data
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Transformation products:
- not specified
- Evaporation of parent compound:
- not specified
- Volatile metabolites:
- not specified
- Residues:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Estimated half life of test chemical 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid in water was 60 days (1440 h) and in sediment estimated to be 541.66 days (13000 h).
- Executive summary:
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy) ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3-carboxylic acid (CAS No. 10149-98-1). If released in to the environment, 35.5% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid in sediment is estimated to be 541.66 days (13000 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.0891%), indicates that 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid is not persistent in sediment.
Reference
Mass Amount (percent) |
Half-Life (hr) |
Emissions (kg/hr) |
|
Water |
35.5 |
1.44e+003 |
1000 |
Sediment |
0.0891 |
1.3e+004 |
0 |
Fugacity (atm) |
Reaction (kg/hr) |
Advection (kg/hr) |
Reaction (percent) |
Advection (percent) |
|
Water |
3.43e-035 |
753 |
1.56e+003 |
25.1 |
52.1 |
Sediment |
3.36e-035 |
0.21 |
0.0785 |
0.007 |
0.00262 |
Description of key information
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy) ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3-carboxylic acid (CAS No. 10149-98-1). If released in to the environment, 35.5% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid in sediment is estimated to be 541.66 days (13000 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.0891%), indicates that 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid is not persistent in sediment.
Key value for chemical safety assessment
- Half-life in freshwater:
- 60 d
- at the temperature of:
- 25 °C
- Half-life in freshwater sediment:
- 541.66 d
- at the temperature of:
- 25 °C
Additional information
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy) ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3-carboxylic acid (CAS No. 10149-98-1). If released in to the environment, 35.5% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid in sediment is estimated to be 541.66 days (13000 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.0891%), indicates that 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid is not persistent in sediment.
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