p-anisylamine

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: 4-Methoxybenzylamine
- IUPAC name: p-anisylamine
- Molecular formula: C8H11NO
- Molecular weight: 137.181 g/mole
- Smiles :O(c1ccc(cc1)CN)C
- Inchl: 1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
- Substance type: Organic
- Physical state: Liquid (Colorless 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:

2.66 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : O(c1ccc(cc1)CN)C

CHEM :

MOL FOR: C8 H11 N1 O1

MOL WT : 137.18

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

Summary Results:

Log BCF (regression-based estimate): 0.43 (BCF = 2.67 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.223 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.35 (BAF = 2.23 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 1.15

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 0.426 (BCF = 2.666 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

Using BCFBAF Program (v3.00) model of EPI suite (2018) the estimated bio concentration factor (BCF) for 4-Methoxybenzylamine (CAS No. 2393-23-9) is 2.66 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-Methoxybenzylamine is non bioaccumulative in food chain.

Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite (2018) the estimated bio concentration factor (BCF) for 4-Methoxybenzylamine (CAS No. 2393-23-9) is 2.66 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-Methoxybenzylamine is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite (2018) the estimated bio concentration factor (BCF) for 4-Methoxybenzylamine (CAS No. 2393-23-9) is 2.66 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-Methoxybenzylamine is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

2.66 L/kg ww

Additional information

Predicted data studies for target chemical 4-Methoxybenzylamine (CAS No. 2393-23-9) have been conducted from different sources for bioaccumulation endpoint and their results are summarized below.

The first predicted data study was done by using BCFBAF Program (v3.00) model of EPI suite (2018) the estimated bio concentration factor (BCF) for 4-Methoxybenzylamine (CAS No. 2393-23-9) is 2.66 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-Methoxybenzylamine is non bioaccumulative in food chain.

Next study was done by using Bio-concentration Factor (v12.1.0.50374) module in this study the Bio-concentration Factor of the chemical 4-Methoxybenzylamine (CAS no.2393 -23 -9) estimated to be 1.0 dimensionless at range pH 0-8 and in range from 1.14 to 3.41 dimensionless at range pH 9-14. These BCF values indicate that the chemical 4-Methoxybenzylamine is non-bioaccumulative in aquatic organisms as this value does not exceed 2000 criteria.

In another predicted data study the Bioconcentration factor (BCF) for test chemical 4-Methoxybenzylamine (CAS No: 2393-23-9) was predicted in aquatic organisms by using modeling database at pH 1-10 and temperature 25 °C . The Bioconcentration factor (BCF) of test substance 4-Methoxybenzylamine at pH 1-8 and temperature 25 °C was estimated to be 1.0 dimensionless.  This BCF value at pH 1-8 and temperature 25 °C suggests that the test chemical 4-Methoxybenzylamine is non bioaccumulative in aquatic organisms.

Further The Bioconcentration factor (BCF) for test chemical 4-Methoxybenzylamine (CAS No: 2393 -23 -9) was predicted in aquatic organisms by Chemspider- ACD/PhysChem Suite at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance 4-Methoxybenzylamine at pH 5.5 and pH 7.4 was estimated to be 1.0 dimensionless. This BCF value suggests that the test chemical 4-Methoxybenzylamine is non bioaccumulative in aquatic organisms.

Last 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 4-Methoxybenzylamine (CAS no. 2393 -23 -9) was estimated to be 5.54 dimensionless .The predicted BCF result was based on the 5 OECD principles.

On the basis of all the studies mentioned above it can be concluded that Bioconcentration Factor of test chemical falls in range from 1.0 to 5.54 dimensionless. This range BCF value indicates that test chemical 4-Methoxybenzylamine (CAS no.2393 -23 -9) in non bioaccumulative in nature.