Disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl]azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate

Biodegradation in water and sediment: simulation tests

Link to relevant study record(s)

Reference

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 US EPA

Qualifier:

no guideline available

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: Disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl -6-oxo-3-pyridyl]azo]- 4-[[4-chloro-6-[[3-[[2- (sulphona tooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate.
- Molecular formula : C26H24ClN9Na2O12S3
- Molecular weight : 832.1576 g/mol
- Smiles notation: CCn1c(c(c(c(c1=O)C (=O)N)C)/N=N/c2cc(ccc2S(=O)(=O)[O-]) Nc3nc(nc(n3)Cl)Nc4cccc(c4)S(=O)(=O)CCOS(=O) (=O)[O-])O. [Na+].[Na+]
- InChI: 1S/C26H26ClN9O12S3.2Na/c1-3-36-22(38)19(21(28)37)13(2)20(23(36)39)35-34-17-12-15(7-8-18(17)50(42,43)44)30-26-32-24(27)31-25(33-26) 29-14-5-4-6-16(11-14)49(40,41)10-9-48-51(45,46)47;;/h4-8,11-12,39H,3,9-10H2,1-2H3,(H2,28,37)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;/q;2*+1/p-2/b35-34+;;
- Substance type: Organic

Radiolabelling:

not specified

Oxygen conditions:

other: estimation

Inoculum or test system:

not specified

Parameter followed for biodegradation estimation:

other: Calculated data

Compartment:

water

% Recovery:

11.9

Remarks on result:

other: Other details not known

Compartment:

sediment

% Recovery:

0.143

Remarks on result:

other: Other details not known

Key result

% Degr.:

50

Parameter:

other: Half-life in water

Sampling time:

180 d

Remarks on result:

other: Other details not known

Key result

% Degr.:

50

Parameter:

other: Half-life in sediment

Sampling time:

1 620.833 d

Remarks on result:

other: Other details not known

Key result

Compartment:

water

DT50:

180 d

Type:

other: estimated data

Temp.:

25 °C

Remarks on result:

other: Other details not known

Key result

Compartment:

sediment

DT50:

1 620.833 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

	Mass Amount (percent)	Half-Life (hr)	Emissions (kg/hr)
Water	11.9	4.32e+003	1000
Sediment	0.143	3.89e+004	0

 

	Fugacity (atm)	Reaction (kg/hr)	Advection (kg/hr)	Reaction (percent)	Advection (percent)
Water	2.24e-046	221	1.38e+003	7.35	45.8
Sediment	2.55e-046	0.295	0.331	0.00985	0.011

Validity criteria fulfilled:

not specified

Conclusions:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound Disodium 2-[[5-carbamoyl -1-ethyl-1,6-dihydro-2-hydroxy- 4-methyl-6-oxo-3-pyridyl]azo]-4 -[[4-chloro-6-[[3-[[2-(sulphonatooxy) ethyl]sulphonyl]phenyl]amino] -1,3,5-tria zin-2-yl]amino]benzene sulphonate (CAS No. 84000 -63 -5).Estimated half life of test chemical Disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro -2-hydroxy-4- methyl -6-oxo-3-pyridyl]azo]-4-[[4-chloro-6- [[3-[[2- (sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate in water was 180 days (4320 h) and in sediment estimated to be 1620.833 days (38900 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 Disodium 2-[[5-carbamoyl -1-ethyl-1,6-dihydro-2-hydroxy- 4-methyl-6-oxo-3-pyridyl]azo]-4 -[[4-chloro-6-[[3-[[2-(sulphonatooxy) ethyl]sulphonyl]phenyl]amino] -1,3,5-triazin-2-yl]amino]benzene sulphonate (CAS No. 84000 -63 -5). If released in to the environment, 11.9% of the chemical will be partition into water according to the Mackay fugacity model level III and the half-life period of disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy) ethyl]sulphonyl]phenyl] ami no]-1,3,5-triazin-2-yl]amino]benzenesulphonate in water is estimated to be 180 days (4320 hrs). The half-life (180 days estimated by EPI suite) indicates that the chemical is very persistent in water whereas the exposure risk to aquatic animals is moderate to low. Whereas the half-life period of disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro- 2-hydroxy-4 -methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl] sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate in sediment is estimated to be 1620.833 days (38900 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.143%), indicates that disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3- pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy) ethyl]sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl] amino]benzenesulphonate is not persistent in sediment.

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 Disodium 2-[[5-carbamoyl -1-ethyl-1,6-dihydro-2-hydroxy- 4-methyl-6-oxo-3-pyridyl]azo]-4 -[[4-chloro-6-[[3-[[2-(sulphonatooxy) ethyl]sulphonyl]phenyl]amino] -1,3,5-tria zin-2-yl]amino]benzene sulphonate (CAS No. 84000 -63 -5). Estimated half life of test chemical Disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro -2-hydroxy-4- methyl -6-oxo-3-pyridyl]azo]-4-[[4-chloro-6- [[3-[[2- (sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate in water was 180 days (4320 h) and in sediment estimated to be 1620.833 days (38900 h).

Key value for chemical safety assessment

Half-life in freshwater:

180 d

at the temperature of:

25 °C

Half-life in freshwater sediment:

1 620.833 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 Disodium 2-[[5-carbamoyl -1-ethyl-1,6-dihydro-2-hydroxy- 4-methyl-6-oxo-3-pyridyl]azo]-4 -[[4-chloro-6-[[3-[[2-(sulphonatooxy) ethyl]sulphonyl]phenyl]amino] -1,3,5-triazin-2-yl]amino]benzene sulphonate (CAS No. 84000 -63 -5). If released in to the environment, 11.9% of the chemical will be partition into water according to the Mackay fugacity model level III and the half-life period of disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy) ethyl]sulphonyl]phenyl] ami no]-1,3,5-triazin-2-yl]amino]benzenesulphonate in water is estimated to be 180 days (4320 hrs). The half-life (180 days estimated by EPI suite) indicates that the chemical is very persistent in water whereas the exposure risk to aquatic animals is moderate to low. Whereas the half-life period of disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro- 2-hydroxy-4 -methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl] sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate in sediment is estimated to be 1620.833 days (38900 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.143%), indicates that disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3- pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy) ethyl]sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl] amino]benzenesulphonate is not persistent in sediment.