Aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex

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:

Estimated data generated using the EPI Suite program developed by the 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): aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex
- Molecular formula: C16H9AlN2O7S2
- Molecular weight: 432.368 g/mol
- Smiles notation: c12c(cc(S(=O)(=O)[O-])cc2)ccc(c1\N=N\c1ccc(S(=O)(=O)[O-])cc1)[O-].[Al+3]
- InChl: 1S/C16H12N2O7S2.Al/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;/h1-9,19H,(H,20,21,22)(H,23,24,25);/q;+3/p-3/b18-17+;
- 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:

3.162 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c42c(cc(S(=O)(=O)O([Al]))cc2)ccc(c4N=Nc1ccc(S(=O)(=O)O)cc1)O

CHEM : C.I. 15985 Aluminum Lake

MOL FOR: C16 H13 N2 O7 S2 Al1

MOL WT : 436.39

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0606 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.89 (BAF = 7.67 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.08

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:

The bioconcentration factor (BCF) of aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical aluminium, 6 -hydroxy-5 -[(4 -sulfophenyl)azo]-2 -naphthalenesulfonic acid complex (CAS No. 15790 -07 -5). The bioconcentration factor (BCF) of aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical aluminium, 6 -hydroxy-5 -[(4 -sulfophenyl)azo]-2 -naphthalenesulfonic acid complex (CAS No. 15790 -07 -5). The bioconcentration factor (BCF) of aluminium, 6 -hydroxy-5 -[(4 -sulfophenyl)azo]-2 -naphthalenesulfonic acid complex was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex is not expected to bioaccumulate in the 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 aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex (CAS No. 15790-07-5) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical aluminium, 6 -hydroxy-5 -[(4 -sulfophenyl)azo]-2 -naphthalenesulfonic acid complex (CAS No. 15790 -07 -5). The bioconcentration factor (BCF) of aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex is not expected to bioaccumulate in the food chain.

 

In a supporting weight of evidence study from secondary source (U. S. Environmental Protection Agency (EPA) Office of Pesticide Programs (OPP), 2005), bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical aluminium, 6 -hydroxy-5 -[(4 -sulfophenyl)azo]-2 -naphthalenesulfonic acid complex (CAS no. 15790 -07 -5). The estimated BCF (bioaccumulation factor) of test chemical aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was determined to be 3.162 dimensionless (log BCF = 0.5), which does not exceed the bioconcentration threshold of 2000, indicating that the chemical aluminium, 6 -hydroxy-5 -[(4 -sulfophenyl) azo]-2 -naphthalenesulfonic acid complex is considered to be non-accumulative in aquatic organisms.

 

For the read across chemical calcium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate (CAS no. 5281-04-9) from authoritative database (J-CHECK, 2017) and secondary source (OECD SIDS, 1994),bioaccumulation experiment was conducted on test organism Cyprinus carpiofor 6 weeks for evaluating the bioconcentration factor (BCF value) of read across chemical calcium 3 -hydroxy-4 -[(4 -methyl-2 -sulfonatophenyl)diazenyl]-2 -naphthoate. The study was performed according to OECD Guideline 305 (Bioconcentration: Flow-through Fish Test) and other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively at a temperature of 25°C. Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were 0.3mg/land 0.03 mg/l, respectively. Test chemical solution was prepared in HCO-40 and Crystal sugar. Analytical method involve therecovery ratio: Fish : 79.6 %, - Limit of quantitation : Test water : 1st concentration area : 0.017 microg/mL, 2nd concentration area : 0.00 microg/mL, Fish : 0.18 microg/g.Range finding study involve theLC50(48h) >= 50.0 mg/LonRice fish (Oryzias latipes).The bioconcentration factor (BCF value) of substance calcium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoateonCyprinus carpio was determined to be in the range of ≤ 0.7-1.8 L/Kg at a conc. of 0.3 mg/l and ≤ 6.9 L/Kg at a conc. of 0.03 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical calcium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate is not expected to bioaccumulate in the food chain.

 

On the basis of above results for target chemicalaluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex(from EPI suite, 2017and secondary source,  2005) and for its read across substance (from authoritative database J-CHECK and secondary source OECD SIDS), it can be concluded that the BCF value of test substance aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was estimated to be 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemicalaluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complexis not expected to bioaccumulate in the food chain.