2-chlorobenzene-1,4-diammonium sulphate

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 test material: 2-chlorobenzene-1,4-diammonium sulphate
- IUPAC name: 2-chlorobenzene-1,4-diammonium sulphate
- Molecular formula: C6H7ClN2.xH2O4S
- Molecular weight: 240.6661 g/mole
- Smiles : S(=O)(=O)(O)O.c1(c(ccc(c1)N)N)Cl
- Inchl: 1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
- Substance type: Organic
- Physical state: Solid (Light grey powder)

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

BCFBAF Program (v3.01) Results:

==============================

SMILES : OS(=O)(=O)ON(H)(H)(H)c1c(CL)cc(N)cc1

CHEM : 1,4-Benzenediamine, 2-chloro-, sulfate

MOL FOR: C6 H9 CL1 N2 O4 S1

MOL WT : 240.66

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.00155 (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: -3.63

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:

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for 2-chlorobenzene-1,4-diammonium sulphate (CAS No. 6219-71-2) 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 2-chlorobenzene-1,4-diammonium sulphate 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 2-chlorobenzene-1,4-diammonium sulphate (CAS No. 6219-71-2) 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 2-chlorobenzene-1,4-diammonium sulphate 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 2-chlorobenzene-1,4-diammonium sulphate (CAS No. 6219-71-2) 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 2-chlorobenzene-1,4-diammonium sulphate is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

One predicted data study for target chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS No. 6219-71-2) and two experimental studies for its structurally similar read across chemical have been studied and there results are summarized below.

 

First weight of evidence study was done by Using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite 2017) the bio concentration factor (BCF) for 2-chlorobenzene-1,4-diammonium sulphate (CAS No. 6219-71-2) was estimated to be 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 2-chlorobenzene-1,4-diammonium sulphate is non bioaccumulative in food chain.

 

Next weight of evidence study was experimental study done from authoritative database (J check, 2017) in this study Bioaccumulation test was conducted for 28 days for determination the bioconcentration factor (BCF) and lipid content of substance 4-aminobenzenesulfonic acid (Cas no.121-57-3) on test organism Cyprinus carpio. The recovery ratio is given- Fish: 87.5%  And Nominal concentrations used in the study as - 1st concentration area: 1 mg/L, 2nd concentration area: 0.1 mg/L and Range finding study was carried out on Rice fish (Oryzias latipes) and the 96 hr LC50 value was estimated to be 270 mg/L.

By analytical methods, the limit of quantification was determined to be- Test water: (Fish: 340 ng/g) 1st concentration area: 31 µg/l and 2nd concentration area: 3.1µg/l. 

Whereas the lipid content at the start and end of exposure was determined to be 2.14% and 2.05%, respectively.

Thus according to guideline OECD Guideline 305 (Bioconcentration: Flow through Fish Test) the BCF value for read across substance 4-aminobenzenesulfonic acid (Cas no.121-57-3) was observed to be <= 0.34 L/kg at dose concentration 1 mg/L and <= 3.5 L/kg at dose concentration 0.1 mg/L on test organism Cyprinus carpio during 28 day period.These values indicate that the read across substance is not bioaccumulative in fish and food chain.

 

Last weight of evidence study was also experimental study done from same source as mentioned above (J check, 2017) for read across substance. In this study Bioaccumulation experiment was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical 2-Amino-5-methylbenzenesulfonic acid (CAS no: 88-44-8) on test organism Cyprinus carpio. 

Nominal concentrations used was 1st Concentration area: 2.0 mg/L (w/v), 2nd Concentration area: 0.2mg/L (w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) 480 ppm(w/v). Thus according to static Fish Test the bioconcentration factor (BCF) for read across chemical 2-Amino-5-methylbenzenesulfonic acid was determined according static fish test. The BCF value was observed to be ≤ 0.4 L/kg at dose concentration 2.0 mg/L and ≤ 4.0 L/kg at dose concentration 0.2 mg/L on test organism Cyprinus carpio during 6 weeks period. Therefore it is concluded that read across chemical 2-Amino-5-methylbenzenesulfonic acid is non-bioaccumulative as these BCF values are far less than 2000 criteria.

 

On the basis of all the studies mentioned above it is observed that BCF value for target chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS No. 6219-71-2) and its read across chemical was very low and far less than 2000 criteria of CLP regulation therefore it is concluded that this test chemical is non-bioaccumulative in nature.