Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

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:

BCFBAF Program (v3.00)

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate
- IUPAC name: trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate
- Molecular formula: C34H21N6Na3O11S2
- Molecular weight: 822.673 g/mole
- Smiles : c12c(cc(c(c2S(=O)(=O)[O-])\N=N\c2ccc(cc2)C(=O)[O-])O)cc(NC(=O)Nc2cc3cc(S(=O)(=O)[O-])c(\N=N\c4ccccc4)c(c3cc2)O)cc1.[Na+].[Na+].[Na+]
- Inchl: 1S/C34H24N6O11S2.3Na/c41-27-16-19-14-24(11-13-26(19)32(53(49,50)51)29(27)39-38-22-8-6-18(7-9-22)33(43)44)36-34(45)35-23-10-12-25-20(15-23)17-28(52(46,47)48)30(31(25)42)40-37-21-4-2-1-3-5-21;;;/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-38+,40-37+;;;
- Substance type: Organic
- Physical state: Solid

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

other: estimated

Water / sediment media type:

natural water: freshwater

Test temperature:

25 deg. C

Key result

Temp.:

25 °C

Type:

BCF

Value:

10 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c52c(O)c(N=Nc6ccc(C(=O)O)cc6)c(S(=O)(=O)O)cc5cc(NC(=O)Nc1cc3cc(S(=O)(

=O)O)c(N=Nc4ccccc4)c(c3cc1)O)cc2

CHEM : Benzoic acid, 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulfo-2-n

aphthalenyl]amino]carbonyl]amino]-3-sulfo-2-naphth

MOL FOR: C34 H24 N6 O11 S2

MOL WT : 756.72

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

Summary Results:

Log BCF (regression-based estimate): 1.00 (BCF = 10 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.00515 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.06 (BAF = 11.4 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.77

Equation Used to Make BCF estimate:

Log BCF = 1.00 (Ionic; Log Kow dependent)

Estimated Log BCF = 1.000 (BCF = 10 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No: 6598-63-6) is 10 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate is not expected to bio accumulate in the aquatic environment.

Executive summary:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No: 6598-63-6) is 10 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate is not expected to bio accumulate in the aquatic environment.

Description of key information

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No: 6598-63-6) is 10 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate is not expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):

10 L/kg ww

Additional information

Different predicted data study for target chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No: 6598-63-6) and one experimental data study of its read across chemical were summarized below for bioaccumulation endpoint.

 

The first predicted data study was done from BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite, 2017) in this study the bio concentration factor (BCF) for test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No: 6598-63-6)was estimated to be is 10 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

 

Another predicted data study was done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development/I-lab predictive module (2017) in this study the Bio-concentration Factor at range pH 1-14  of the chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate estimated to be 1.0 dimensionless.

 

Similarly, one more predicted data study was done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the bioaccumulation i.e BCF for test substance Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7 -sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate(CAS no.6598 -63 -6) was estimated to be 3.19 dimensionless . The predicted BCF result was based on the 5 OECD principles.

 

The supporting experimental weight of evidence study was from authoritative database (J Check, 2017) in this study bioaccumulation test was conducted for 28 days for determination the bioconcentration factor (BCF) of read across chemical tetrasodium3,3'-[carbonylbis[imino(2-methyl-4,1-phenylene)azo]]bisnaphthalene-1,5-disulphonate (CAS no 3214-47-9) on test organism Cyprinus carpio.

Recovery ratio was in Fish : 83.4 %, and Limit of quantitation was in Test water at 1st concentration area was 0.020 mg/L, and on 2nd concentration area was 0.0020 mg/L, Fish : 0.24 microg/g. Nominal concentrations used in the study are 1st Concentration area: 1.0 mg/L, 2nd Concentration area: 0.1 mg/L and Range finding study was carried out on Rice fish (Oryzias latipes) LC50(96 h) > 600 mg/L. The lipid content at start of exposure was 2.18 % and at end of exposure was 4.19 %. Thus according to static Fish Test the BCF value of read across chemical tetrasodium 3,3'-[carbonylbis[imino(2-methyl-4,1-phenylene)azo]]bisnaphthalene-1,5-disulphonate was observed to be ≤ 0.25-1.0 L/kg at dose concentration 1.0 mg/L and ≤ 0.25 L/kg at dose concentration 0.1 mg/L  on the basis of lipid content on test organism Cyprinus carpio during 28 days period. These BCF values indicate that the read across substance tetrasodium 3,3'-[carbonylbis[imino(2-methyl-4,1-phenylene)azo]]bisnaphthalene-1,5-disulphonate is not bioaccumulative in fish and food chain as these values are far less than 2000 criteria.

On the basis of results of all above mentioned studies for test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No: 6598-63-6) the BCF value of this test chemical is in range of 1- 10 L/kg. This range of BCF value indicates that test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate is not bioaccumulative in fish and food chain as these values are far less than 2000 criteria.