Barium 3-hydroxy-4-[(4-methyl-2-sulphonatophenyl)azo]-2-naphthoate

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: barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate- Molecular formula: C18H14N2O6S.Ba- Molecular weight: 521.697 g/mol- Smiles notation: [Ba+2].c1c(c(c(c2ccccc12)\N=N\c1c(cc(cc1)C)S(=O)(=O)[O-])O)C(=O)[O-]- InChl: 1S/C18H14N2O6S.Ba/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-19+;- Substance type: Organic

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:

10 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate was estimated to be 10 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 was used to predict the bioconcentration factor (BCF) of test chemical barium 3 -hydroxy-4 -[(4 -methyl-2 -sulfonatophenyl)diazenyl]-2 -naphthoate (CAS No. 17852 -98 -1). The bioconcentration factor (BCF) of barium 3 -hydroxy-4 -[(4 -methyl-2 -sulfonatophenyl)diazenyl]-2 -naphthoate was estimated to be 10 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical barium 3 -hydroxy-4 -[(4 -methyl-2 -sulfonatophenyl)diazenyl]-2 -naphthoate is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical barium 3 -hydroxy-4 -[(4 -methyl-2 -sulfonatophenyl)diazenyl]-2 -naphthoate (CAS No. 17852 -98 -1). The bioconcentration factor (BCF) of barium 3 -hydroxy-4 -[(4 -methyl-2 -sulfonatophenyl)diazenyl]-2 -naphthoate was estimated to be 10 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical barium 3 -hydroxy-4 -[(4 -methyl-2 -sulfonatophenyl)diazenyl]-2 -naphthoate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

10 L/kg ww

Additional information

Various predicted data for the target compound barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate (CAS No. 17852-98-1) and supporting weight of evidence study for its structurally and functionally similar read across substance 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 (modelling database, 2017) was used to predict the bioconcentration factor (BCF) of test chemical barium 3 -hydroxy-4 -[(4 -methyl-2 -sulfonatophenyl)diazenyl]-2 -naphthoate (CAS No. 17852 -98 -1). The bioconcentration factor (BCF) of barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate was estimated to be 10 L/kg whole body w.w (at 25 deg C).

 

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 barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate (CAS no. 17852 -98 -1) was estimated to be 8.51 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

For the test chemical fromauthoritative databases (2017),bioaccumulation study was conducted on test organism Cyprinus carpio for 28 days for evaluating the bioconcentration factor (BCF value) of test substance. 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 test substance 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 test chemical (authoritative database, 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) value of test chemical was determined to be 1.0 dimensionless.

 

In a supporting weight of evidence study, bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (authoritative database, 2017). The bioaccumulation factor (BCF) value was calculated using a log Kow and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test substance was determined to be 3 dimensionless.

 

On the basis of above overall results for target chemical barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate (from modelling databases, 2017), it can be concluded that the BCF value of test substance barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoateranges from 8.51 –10 which does not exceed the bioconcentration threshold of 2000, indicating that the chemicalbarium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate is not expected to bioaccumulate in the food chain.