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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
Guideline:
other: Modeling database
Principles of method if other than guideline:
BCFBAF Program (v3.00)
GLP compliance:
no
Specific details on test material used for the study:
- Name of the test material: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- IUPAC name: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- Molecular formula: C10H9NO7S2
- Molecular weight: 319.3131 g/mol
- Substance type: Organic
- Smiles: c1c2cc(c(cc2c(cc1S(=O)(=O)O)O)N)S(=O)(=O)O
- Physical state: Solid (Light grey, to, Off-white) powder
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:
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 : c1c2cc(c(cc2c(cc1S(=O)(=O)O)O)N)S(=O)(=O)O

CHEM  :

MOL FOR: C10 H9 N1 O7 S2

MOL WT : 319.31

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.00036 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -2.33

 

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 Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid(CAS No: 90-40-4) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid 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 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS No: 90-40-4) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that the test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid 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 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS No: 90-40-4) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that the test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is not expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

Various predicted data for the target compound 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS No: 90-40-4) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done by using BCFBAF Program (v3.00) model of EPI suite ( Estimation Program Interface, 2017) the estimated bio concentration factor (BCF) for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS No: 90-40-4) is 3.162 L/kg wet-wt.

 

Next prediction done by using Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) Bio-concentration Factor at range pH 1-14 of the chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS no.90-40-4) estimated to be 1 dimensionless.

 

The Bioconcentration factor (BCF) for test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS No:90-40-4) was predicted in aquatic organisms by Scifinder database of ACS ( American Chemical Society, 2017) at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid at pH 1-10 and temperature 25 °C was estimated to be 1 dimensionless.  

 

Using Chemspider-ACD/Phychem suite prediction model the bioconcentration factor (BCF) for target chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS No: 90-40-4) was estimated to be 1 dimensionless at pH 5.5 and 7.4 at temperature 25 deg. C.

 

 One more predicted data obtained 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 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS no.90-40-4) was estimated to be 2.46 dimensionless the predicted BCF result based on the 5 OECD principles.

 

 In a supporting weight of evidence study from authoritative database (J Check, 2017) Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical Sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate (CAS no 5460-09-3) on test organism Cyprinus carpio. Nominal concentrations used in the study as - 1st Concentration area: 2 mg/L, 2nd Concentration area: 0.2 mg/L and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) 880 ppm(w/v). Thus according to static Fish Test the BCF value for read across substance Sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate was observed to be ≤ 0.3 L/kg at dose concentration 2 ppm(w/v) and ≤ 2.9 L/kg at dose concentration 0.2 ppm(w/v) on test organism Cyprinus carpio during 6 weeks period.

 

 In another supporting weight of evidence study from same authoritative database as mentioned above Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across substance dipotassium 7-hydroxynaphthalene-1,3-disulfonate (CAS no 842-18-2) on test organism Cyprinus carpio. Nominal concentrations used in the study as 1st Concentration area: 1 ppm(w/v), 2nd Concentration area: 0.1 ppm(w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) TLm (48h) = 1000 ppm(w/v). Thus according to static Fish Test the BCF value for read across substance dipotassium 7-hydroxynaphthalene-1,3-disulfonate was observed to be ≤0.1 L/kg at dose concentration 1.0 mg/L and ≤ 1.0 L/kg at dose concentration 0.1 mg/L on test organism Cyprinus carpio during 6 weeks period.

 

By compiling all above results for target chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS No: 90-40-4) (from EPI suite, ACD labs, Sci-Finder database, CompTox Chemistry Dashboard and ChemSpider, 2017) and for its read across substance from authoritative database (J check, 2017) it can be concluded that the BCF value of test substance 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid ranges from 1 to 3.162 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is not expected to bioaccumulate in the food chain.

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