Disodium 4-hydroxynaphthalene-2,7-disulphonate

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:

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:

not specified

Specific details on test material used for the study:

- Name of test material: Disodium 4-hydroxynaphthalene-2,7-disulphonate
- Common name: 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2)
- Molecular formula: C10H6Na2O7S2
- Molecular weight: 348.2624 g/mol
- Smiles notation: c1cc2c(cc1S(=O)(=O)[O-])cc(cc2O)S(=O)(=O)[O-].[Na+].[Na+]
- InChl: 1S/C10H8O7S2.2Na/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
- Substance type: Organic

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 : c12c(O)cc(S(=O)(=O)O)cc1cc(S(=O)(=O)O)cc2

CHEM : 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, disodium salt

MOL FOR: C10 H8 O7 S2

MOL WT : 304.29

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.00271 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.894 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -1.42

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 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) (CAS No: 20349-39-7) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) 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 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) (CAS No: 20349-39-7) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) 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 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) (CAS No: 20349-39-7) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) 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 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) (CAS No: 20349-39-7) and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

First predicted data study done from BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) (CAS No: 20349-39-7) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

Another predicted weight of evidence study done by using Bio-concentration Factor (v12.1.0.50374) module of(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)the Bio-concentration Factor at range pH 1-14  of the chemical 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2)( CAS no.20349-39-7) estimated to be 1 dimensionless.

Further, predicted data study done 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 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) (CAS no.20349 -39 -7) was estimated to be 2.32 dimensionless it is based on the 5 OECD principles.

In supporting weight of evidence study done from authoritative database ( J check, 2017) the bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical 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. These BCF values indicate that the read across substance dipotassium 7-hydroxynaphthalene-1,3-disulfonate is not bioaccumulative in fish and food chain.

In another supporting weight of evidence study done from same source as mentioned above ( J check, 2017) the bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across substance 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. These BCF values indicate that the read across chemical Sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate is not bioaccumulative in fish and food chain.

On the basis of above results for target chemical 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) (CAS No: 20349-39-7) (from EPI suite, ACD labs, and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From J check) it can be concluded that the BCF value of test substance chemical 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) ranges from 1 to 3.162 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the target chemical 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2)is expected to be nonbioaccumulative in the food chain.