Registration Dossier

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
bioaccumulation in aquatic species: fish
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:
Estimated data generated using the EPI Suite model developed by the USEPA and PBT profiler database
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.00) model and PBT profiler
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate
- Molecular formula : C25H18Cl3N9O10S3.3Na
- Molecular weight : 872.974 g/mol
- Smiles notation : c1(\N=N\c2c(n(c3cc(c(S([O-])(=O)=O)cc3Cl)Cl)nc2C)O)cc(ccc1S(=O)(=O)[O-])Nc1nc(nc(n1)Cl)Nc1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
- InChl : 1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41;;;/h2-10,38H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;;/q;3*+1/p-3
- Substance type:Organic
- Physical state: Solid
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg.C
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
3.2 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non bioaccumulative

EPI SUITE PREDICTION:

BCFBAF Program (v3.01) Results:

==============================

SMILES : OS(=O)(=O)c2c(cc(c(c2)CL)n3c(c(c(n3)C)N=Nc4cc(ccc4S(=O)(=O)O)Nc5nc(nc

(n5)CL)Nc1ccc(cc1)S(=O)(=O)O)O)CL

CHEM : Benzenesulfonic acid, 4-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-tri

azin-2-yl]amino]-2-[[1-(2,5-dichloro-4-sulfophenyl

MOL FOR: C25 H18 CL3 N9 O10 S3

MOL WT : 807.01

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.206 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.88 (BAF = 76.5 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.75

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
From BCFBAF (v3.00) model of EPI suite and PBT profiler database the estimated bio concentration factor (BCF) for trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.
Executive summary:

From BCFBAF (v3.00) model of EPI suite and PBT profiler database the estimated bio concentration factor (BCF) for trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate is not expected to bio accumulate in fish and in the food chain.

Description of key information

From BCFBAF (v3.00) model of EPI suite and PBT profiler database the estimated bio concentration factor (BCF) for trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

Key value for chemical safety assessment

BCF (aquatic species):
3.2 L/kg ww

Additional information

From BCFBAF (v3.00) model of EPI suite and PBT profiler database the estimated bio concentration factor (BCF) for trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate is not expected to bio accumulate in fish and in the food chain.