Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate

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:

Prediction done using BCFBAF (v3.01) model

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate
- Common name: Acid Red 151
- Molecular formula: C22H15N4O4S.Na
- Molecular weight: 455.448 g/mol
-Physical state: red to brown powder
- Smiles notation: c12c(\N=N\c3ccc(\N=N\c4ccc(S(O)(=O)=O)cc4)cc3)c(ccc1cccc2)O.[Na+]
- InChl: 1S/C22H16N4O4S.Na/c27-21-14-5-15-3-1-2-4-20(15)22(21)26-25-17-8-6-16(7-9-17)23-24-18-10-12-19(13-11-18)31(28,29)30;/h1-14,27H,(H,28,29,30);/q;+1/b24-23+,26-25+;
- Substance type: Organic

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

other: estimation

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:

3.162 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : O=S(=O)(c3ccc(cc3)N=Nc4cccc(c4)N=Nc1c(c2c(cc1)cccc2)O)O

CHEM : Benzenesulfonic acid, 4-[[4-[(2-hydroxy-1-naphthalenyl)azo]phenyl]azo

]-, monosodium salt

MOL FOR: C22 H16 N4 O4 S1

MOL WT : 432.46

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

Summary Results:

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

Biotransformation Half-Life (days) : 2.69 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.91 (BAF = 822 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.47

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:

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS No.6406-56-0) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate is non bioaccumulative in food chain.

Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate  (CAS No.6406-56-0) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate  (CAS No.6406-56-0) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

Predicted data for target chemical sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate  (CAS No.6406-56-0) and supporting weight if evidence study for its read across chemical have been studied and their results are summarized below.

 

The first weight of evidence study was done by Using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite 2017) in this study the estimated bio concentration factor (BCF) for sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate  (CAS No.6406-56-0) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000.

 

Next weight of evidence study was done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development (ACD) / I lab predictive module in this study the Bio-concentration Factor at range pH 3-14  of the chemical sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS no.6406 -56 -0) estimated to be 1.0 dimensionless. This value indicates that the chemical sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate is nonbioaccumulative in aquatic organisms as this value does not exceed 2000 criteria.

 

Next weight of evidence 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 sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate (CAS no.6406 -56 -0) was estimated to be 21.9 dimensionless . The predicted BCF result was based on the 5 OECD principles. Thus based on the result it is concluded that the test substance sodium 4-({4-[(2-hydroxy-1-naphthyl)diazenyl]phenyl}diazenyl)benzenesulfonate is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000.

 

Last weight of evidence study was done from authoritative database (HSDB, 2017) for structurally similar read cross chemical in this study the ionic character of read across disodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate(CAS no. 2783-94-0) suggests the potential for bioconcentration in aquatic organisms is expected to be low.

 

On the basis of all the studies mentioned above it observed that BCF value was in range of 1- 21.9 dimensionless on the basis of this value it can be concluded that target chemical Sodium 4-(4-(2-hydroxynaphthalenylazo)phenylazo)benzenesulphonate (CAS no. 6406-56-0) is non bioaccumulative in nature as this range value is far less than 2000 criteria.