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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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:
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: 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid
- IUPAC name: 4-amino-3,6-bis[(E)-2-[4-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]diazen-1-yl]-5-hydroxynaphthalene -2,7-disulfonic acid
- Molecular formula: C40H29Cl2N15O19S6
- Molecular weight: 1287.0571 g/mole
- Smiles : c1cc(cc(c1)S(=O)(=O)O)Nc2nc(nc(n2)Cl)Nc3ccc(c(c3)S(=O)(=O)O)/N=N/c4c(cc5cc(c(c(c5c4N)O)/N=N/c6ccc(cc6S(=O)(=O)O) Nc7nc (nc(n7)Cl)Nc8cccc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
- Inchl: 1S/C40H29Cl2N15O19S6/c41-35-48-37(44-18-3-1-5-22(13-18)77(59,60)61)52-39(50-35)46-20-7-9-24(26(15-20)79(65,66)67)54-56-32-28(81 (71,72)73)11-17-12-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-10-8-21(16-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-4-2-6-23(14-19)78(62,63)64/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53)/b56-54+,57-55+
- Substance type: Organic
- Physical state: Solid
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 : c1cc(cc(c1)S(=O)(=O)O)Nc2nc(nc(n2)CL)Nc3ccc(c(c3)S(=O)(=O)O)N=Nc4c(cc

5cc(c(c(c5c4N)O)N=Nc6ccc(cc6S(=O)(=O)O)Nc7nc(nc(n7)CL)Nc8cccc(c8)S(=O

)(=O)O)S(=O)(=O)O)S(=O)(=O)O

CHEM :

MOL FOR: C40 H29 CL2 N15 O19 S6

MOL WT : 1287.03

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.00255 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.6 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.73

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 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid (CAS No. 51357-74-5) 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 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid 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 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid  (CAS No. 51357-74-5) 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 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid  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 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid  (CAS No. 51357-74-5) 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 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid  is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

Various predicted data for the target compound 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid  (CAS No. 51357-74-5) and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

First weight of evidence study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite, 2017) the estimated bio concentration factor (BCF) for 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid  (CAS No. 51357-74-5) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000.

Second weight of evidence study was done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development /I-lab predictive module in this study the Bio-concentration Factor at range pH 1-14  of the chemical 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid (CAS no.51357 -74 -5) estimated to be 1.0 dimensionless.

Third weight of evidence study was done by using Scifinder database of American Chemical Society (ACS, 2017) in this study the Bioconcentration factor (BCF) of test substance 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid  at pH 1-10 and temperature 25 °C was estimated to be 1.0 dimensionless.

Fourth weight of evidence study was done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (RCS, 2017) in this study the Bioconcentration factor (BCF) of test substance 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid  at pH 5.5 and pH 7.4 was estimated to be 1.0 dimensionless. This BCF value suggests that the test chemical 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid  is non bioaccumulative in aquatic organisms.

Last study was supporting experimental study done from authoritative database (J check, 2017) in this study the bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:4)(CAS no 17095-24-8) on test organism Cyprinus carpio. Recovery ratio used was Test water : 1st concentration area : 98.4 %, 2nd concentration area : 95.4 %, Fish : 62.2 %, - Limit of detection : Test water 1st concentration area : 0.15 ppm, 2nd concentration area : 0.016 ppm, Fish : 2.1 ppm. Nominal concentrations used in the study are 1st Concentration area: 2.0 mg/L, 2nd Concentration area: 0.2 mg/L and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) >= 1000 ppm(w/v). The lipid content of fish was 4.7 %. Thus according to static Fish Test the BCF value of read across chemical 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:4)was observed to be≤ 1.1 L/kg at dose concentration 2.0 mg/L and ≤ 11 L/kg at dose concentration 0.2 mg/L  on the basis of lipid content on test organism Cyprinus carpio during 6 weeks period. These BCF values indicate that the substance 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:4) is not bioaccumulative in fish and food chain as these values are far less than 2000 criteria.

On the basis of above results for target chemical 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid  (CAS No. 51357-74-5) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From J Check, 2017) it can be concluded that the BCF value of test substance 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid ranges from 1 to 3.162 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid is expected to be nonbioaccumulative in the food chain.