Benzene-1,4-diammonium sulphate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

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 model developed by the USEPA

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using BCFBAF Program (v3.00) model

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material : Benzene-1,4-diammonium sulphate- Molecular formula : C6H8N2.H2O4S- Molecular weight : 206.221 g/mol- Smiles notation : S(=O)(=O)(O)O.c1(ccc(cc1)N)N- InChI: 1S/C6H8N2.H2O4S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4)- 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 : N2c(ccc(NOS(=O)(=O)O2)c1)c1

CHEM : 1,4-Benzenediamine, sulfate (1:1)

MOL FOR: C6 H6 N2 O4 S1

MOL WT : 202.19

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.178 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.09 (BAF = 1.23 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.56

Equation Used to Make BCF estimate:

Log BCF = 0.50

Correction(s): Value

Correction Factors Not Used for Log Kow < 1

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

From BCFBAF (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Benzene-1,4-diammonium sulphate is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Benzene-1,4-diammonium sulphate is not expected to bio accumulate in the aquatic environment.

Executive summary:

From BCFBAF (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Benzene-1,4-diammonium sulphate is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Benzene-1,4-diammonium sulphate is not expected to bio accumulate in the aquatic environment.

Description of key information

From BCFBAF (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Benzene-1,4-diammonium sulphate is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Benzene-1,4-diammonium sulphate 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

Predicted data study for target chemical Benzene-1,4-diammonium sulphate (CAS no. 16245-77-5) and experimental studies for its structurally similar read across chemicals have been reviewed and their results are summarized below for bioaccumulation endpoint.

The first study was predicted data study in this study from BCFBAF (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for test chemical Benzene-1,4-diammonium sulphate is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Benzene-1,4-diammonium sulphate is not expected to bio accumulate in the aquatic environment.

Next study was experimental study reviewed from authoritative database (J check) in this study the Bioaccumulation test was conducted according to OECD Guideline 305 (Bioconcentration: Flow-through Fish Test) for 28 days of test chemical on test organism Cyprinus carpio. The recovery ratio is given- Test water: 100 % (Only dilution was conducted as the pretreatment in the test water analysis.), Fish : 92.6 % and Limit of quantitation : Test water : 1st concentration area : 0.043 microg/L, 2nd concentration area : 0.0043 microg/L, Fish : 0.047 ng/g. The Nominal concentrations used in the study was - 0.8 microg/L, 2nd Concentration area : 0.08 microg/L and Range finding study was carried out on Rice fish (Oryzias latipes) and the 96 hr LC50 value was determined to be  0.367 mg/L.  Thus according to OECD Guideline 305 (Bioconcentration: Flow-through Fish Test) the BCF value for test substance was observed to be 20-40 L/kg at dose concentration 0.8 microg/L and at same concentration it is 32 L/kg on the calculation basis of steady state. Similarly at dose concentration 0.08 microg/L the BCF value observed to be 35 -98 L/kg and at same dose concentration it is 72 L/kg with calculation basis of steady state on test organism Cyprinus carpio during 28 days exposure period. These values indicate that the substance is not bioaccumulative in fish and food chain.

Another experimental study was reviewed from authoritative database HSDB in this study the BCF value of test chemical was determined  to be 0.3 dimensionless by using a measured log Kow value  and a recommended regression-derived equation. By considering this BCF value it can be concluded that test chemical in non bioaccumulative nature.

Last experimental study was also reviewed from authoritative database (HSDB) in this study the BCF value of test chemical in fish (golden ide) was measured as 6.0 dimensionless after 3 days of exposure. According to a classification scheme, this BCF value suggests that the potential for bioconcentration of test chemical in aquatic organisms is low and it is non bioaccumulative in nature.

By considering results of all the studies mentioned above it can be concluded that test chemical Benzene-1,4-diammonium sulphate (CAS no. 16245-77-5)  in non bioaccumulative in aquatic organisms.