Sodium 4-chloro-3-nitrobenzenesulphonate

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:

Prediction done using BCFBAF (v3.01) model

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of the test material: Sodium 4-chloro-3-nitrobenzenesulphonate
- IUPAC Name : sodium 4-chloro-3-nitrobenzene-1-sulfonate
- Molecular formula: C6H4ClNO5SNa
- Molecular weight: 259.601 g/mol
- Smiles: S(=O)(=O)([O-])c1cc([N+]([O-])=O)c(Cl)cc1.[Na+]
- InChI: 1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid powder (Off white to pale yellow)

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

other: estimation

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

Validity criteria fulfilled:

not specified

Conclusions:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for Sodium 4-chloro-3-nitrobenzenesulphonate (CAS No. 17691-19-9) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 4-chloro-3-nitrobenzenesulphonate is non bioaccumulative in food chain.

Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for Sodium 4-chloro-3-nitrobenzenesulphonate (CAS No. 17691-19-9) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 4-chloro-3-nitrobenzenesulphonate is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for Sodium 4-chloro-3-nitrobenzenesulphonate (CAS No. 17691-19-9) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 4-chloro-3-nitrobenzenesulphonate is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

Various predicted data for the target compoundSodium 4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below.

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for Sodium 4-chloro-3-nitrobenzenesulphonate (CAS No. 17691-19-9) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 4-chloro-3-nitrobenzenesulphonate is non bioaccumulative in food chain.

Another prediction was used for the estimation of bioaccumulation potential of test chemical , 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 Sodium 4-chloro-3-nitrobenzenesulphonate (CAS no.17691 -19 -9) was estimated to be 3.58 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Sodium 4-chloro-3-nitrobenzenesulphonate is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000.

The above predicted data was supported by experimental data summarized in J-CHECK Japan Chemicals Collaborative Knowledge database, 2017 for structurally similar read across substance Sodium 3-nitrobenzenesulphonate (CAS:127-68-4).

The test material Sodium 3-nitrobenzenesulfonate was subjected for evaluation of bio-accumulative potential on Cyprinus carpio fish for 6 weeks with Nominal concentrations 1st Concentration area: 1.0 mg/l(w/v), 2nd Concentration area: 0.1 mg/l. The observed BCF value was considered to be in the range of <=0.5 – 1.6 . Hence, Sodium 3-nitrobenzenesulfonate  was considered to be not bio-accumulative

The above experimental data was further supported by experimental result summarized in J-CHECK Japan Chemicals Collaborative Knowledge database, 2017 for structurally similar read across substance 4-Chloro-3-nitrobenzenesulfonamide (CAS:97-09-6).

4-chloro-3-nitrobenzenesulfonamide when subjected for the evaluation of bio-accumulation potential on aquatic organisms gave an estimated BCF value of 1.9 suggests that 4-chloro-3 nitrobenzene sulfonamide will not bioaccumulate in aquatic organisms.

On the basis of above results for target chemical 4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9)(from EPI suite,and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database J-CHECK), it can be concluded that the BCF value of test substanceSodium 4-chloro-3-nitrobenzenesulphonateranges from 1.0 – 4.61 which does not exceed the bioconcentration threshold of 2000, indicating that the chemicalSodium 4-chloro-3-nitrobenzenesulphonateis not expected to bioaccumulate in the food chain.