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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:
Estimated data generated using the EPI Suite program developed by the 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 (IUPAC name): aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate
- Molecular formula: C20H11AlN2O10S3
- Molecular weight: 562.491 g/mol
- Smiles notation: S(c1c2c(c(\N=N\c3c4c(cccc4)c(S(=O)(=O)[O-])cc3)c(cc2)O)cc(S(=O)(=O)[O-])c1)(=O)(=O)[O-].[Al+3]
- InChl: 1S/C20H14N2O10S3.Al/c23-17-7-5-14-15(9-11(33(24,25)26)10-19(14)35(30,31)32)20(17)22-21-16-6-8-18(34(27,28)29)13-4-2-1-3-12(13)16;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+3/p-3/b22-21+;
- 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 : S(c1c2c(c(N=Nc3c4c(cccc4)c(S(=O)(=O)O([Al]))cc3)c(cc2)O)cc(S(=O)(=O)O

)c1)(=O)(=O)O

CHEM :

MOL FOR: C20 H15 N2 O10 S3 Al1

MOL WT : 566.51

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0327 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.87 (BAF = 7.48 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.31

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(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate 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(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaph thalene-1,3-disulfonate 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(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate (CAS No. 15876 -47 -8). The bioconcentration factor (BCF) of aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate 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(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaph thalene-1,3 -disulfonate 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(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate (CAS No. 15876 -47 -8). The bioconcentration factor (BCF) of aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate 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(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaph thalene-1,3 -disulfonate 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

Predicted data for the target compound aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate (CAS No. 15876-47-8) and various supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction 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(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate (CAS No. 15876 -47 -8). The bioconcentration factor (BCF) of aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt (CAS no. 2611-82-7),bioaccumulation experiment was conducted on test organism Cyprinus carpio for 28 days for evaluating the bioconcentration factor (BCF value) of read across chemical 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt. The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances". Cyprinus carpio was used as a test organism for the study. Details on analytical methods involve the recovery ratio: Test water: 100% (The test solution were input analytical equipment directly), Fish: 82.4%, - Limit of quantitation: Test water: 1st concentration area : 21µg/l, 2nd concentration area : 2.1µg/l, Fish: 260 ng/g. Test chemical nominal conc. used for the study were 0.474mg/land 0.0474 mg/l, respectively. Range finding study involve the LC50 (96 hr) > 200 mg/l onRice fish (Oryzias latipes).The bioconcentration factor (BCF value) of substance 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt on Cyprinus carpio was determined to be ≤ 0.55 L/Kg at a conc. of 0.474 mg/l and ≤ 5.6 L/Kg at a conc. of 0.0474 mg/l, respectively.

 

Another bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 1,3 -Naphthalenedisulfonic acid, 7 -hydroxy-8 -((4 -sulfo-1 -naphthalenyl)azo)-, trisodium salt (CAS no. 2611 -82 -7) (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a measured water solubility of 80,000 mg/l and a recommended regression-derived equation. The estimated BCF (bioaccumulation factor) valueof 1,3 -Naphthalenedisulfonic acid, 7 -hydroxy-8 -((4 -sulfo-1 -naphthalenyl)azo)-, trisodium salt was determined to be 1.0 dimensionless.

 

For the read across chemical disodium (8Z)-8-[[2-methyl-4-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]7-oxonaphthalene-1,3-disulfonate- (CAS no. 6459-94-5) from authoritative databases (J-CHECK, HSDB, 2017 and EnviChem, 2014), bioaccumulation experiment was conducted on test organism Cyprinus carpio for 8 weeks for evaluating the bioconcentration factor (BCF value) of disodium (8Z)-8 -[[2 -methyl-4 -[3 -methyl-4 -[[4 -(4 -methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]7 -oxonaphthalene-1,3 -disulfonate-.The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances". Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were 0.2 mg/land 0.02 mg/l, respectively. Range finding study involve the TLm (48 hr) 4 mg/l (w/v) on Rice fish (Oryzias latipes). The bioconcentration factor (BCF value) of substance disodium (8Z)-8 -[[2 -methyl-4 -[3 -methyl-4 -[[4 -(4 -methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]7 -oxonaphthalene-1,3 -disulfonate- on Cyprinus carpio was determined to be in the range of 42 -76 L/Kg at a conc. of 0.2 mg/l and 52 -84 L/Kg at a conc. of 0.02 mg/l, respectively.

 

On the basis of above results for target chemical aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate(from EPI suite,  2017) and for its read across substance (from authoritative database J-CHECK, HSDB, 2017 and EnviChem, 2014), it can be concluded that the BCF value of test substancealuminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonatewas estimated to be 3.162 L/kgwhich does not exceed the bioconcentration threshold of 2000, indicating that the chemical aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate is not expected to bioaccumulate in the food chain.