Trisodium 4-[[4-chloro-6-[(4-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]benzenesulphonate

Bioaccumulation: aquatic / sediment

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.