2-methoxy-5-nitroanilinium chloride

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 (IUPAC name): 2-methoxy-5-nitroanilinium chloride
- Molecular formula: C7H9ClN2O3
- Molecular weight: 204.6121 g/mol
- Smiles notation: Cl.COc1ccc(cc1N)[N+](=O)[O-]
- InChl: 1S/C7H8N2O3.ClH/c1-12-7-3-2-5(9(10)11)4-6(7)8;/h2-4H,8H2,1H3;1H
- Substance type: Organic
- Physical state: no data

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 : c(cc(c1)N(=O)(=O))c(OC)c1N(H)(H)(H)CL

CHEM : Benzenamine, 2-methoxy-5-nitro-, monohydrochloride

MOL FOR: C7 H9 CL1 N2 O3

MOL WT : 204.61

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0104 (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: -1.46

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-methoxy-5-nitroanilinium chloride (CAS No. 67827-72-9) 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 2-methoxy-5-nitroanilinium chloride 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-methoxy-5-nitroanilinium chloride (CAS No. 67827-72-9) 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 2-methoxy-5-nitroanilinium chloride 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-methoxy-5-nitroanilinium chloride (CAS No. 67827-72-9) 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 2-methoxy-5-nitroanilinium chloride is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

Two different predicted data studies for target chemical 2-methoxy-5-nitroanilinium chloride (CAS No. 67827-72-9) and experimental studies for its structurally similar read across chemicals have been conducted for bioaccumulation endpoint and their results are summarized below.

 

The first predicted data study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface( EPI suite, 2017) the estimated bio concentration factor (BCF) for 2-methoxy-5-nitroanilinium chloride (CAS No. 67827-72-9) is 3.162 L/kg wet-wt at 25 deg. c

 

Next predicted data study was 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-methoxy-5-nitroanilinium chloride (CAS no.67827 -72 -9) was estimated to be 4.93 dimensionless . The predicted BCF result was based on the 5 OECD principles.

 

In supporting weight of evidence study the BCF value of read across chemical 2-Methoxy-5-nitroaniline (CAS no. 99-59-2) estimated was 2.7 dimensionless from authoritative database (HSDB, 2017) by using log Kow of 1.5 and regression derived equation and it is far less than 2000 criteria so it is concluded that read across chemical 2-Methoxy-5-nitroaniline is non bioaccumulative.

 

Last weight of evidence study was also done from same authoritative database (HSDB, 2017) in this study the BCF value of read across chemical 4-Amino-2-nitrophenol (CAS no. 119-34-6) estimated was 3.0 dimensionless by using log Kow of 0.96 and regression derived equation and it is far less than 2000 criteria so it is concluded that read across chemical 4-Amino-2-nitrophenol is non bioaccumulative.

 

On the basis of above results for target chemical 2-methoxy-5-nitroanilinium chloride (CAS No. 67827-72-9)(from EPI suite and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB) it can be concluded that the BCF value of test substance 2-methoxy-5-nitroanilinium chloride ranges from 3.162 to 4.93 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-methoxy-5-nitroanilinium chloride is expected to be non bioaccumulative in the food chain.