N-ethyl-p-methoxy-α-methylphenethylamine

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: N-ethyl-p-methoxy-α-methylphenethylamine
- IUPAC name: N-ethyl-1-(4-methoxyphenyl)propan-2-amine
- Molecular formula: C12H19NO
- Molecular weight: 193.2881 g/mole
- Smiles : CCNC(C)Cc1ccc(OC)cc1
- Inchl: 1S/C12H19NO/c1-4-13-10(2)9-11-5-7-12(14-3)8-6-11/h5-8,10,13H,4,9H2,1-3H3
- 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:

32.36 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : CCNC(C)Cc1ccc(OC)cc1

CHEM :

MOL FOR: C12 H19 N1 O1

MOL WT : 193.29

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

Summary Results:

Log BCF (regression-based estimate): 1.51 (BCF = 32.4 L/kg wet-wt)

Biotransformation Half-Life (days) : 1.62 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.78 (BAF = 60.6 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.79

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 = 1.510 (BCF = 32.36 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 N-ethyl-1-(4-methoxyphenyl)propan-2-amine (CAS No. 14367-46-5) is 32.36 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical N-ethyl-1-(4-methoxyphenyl)propan-2-amine 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 N-ethyl-1-(4-methoxyphenyl)propan-2-amine (CAS No. 14367-46-5) is 32.36 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical N-ethyl-1-(4-methoxyphenyl)propan-2-amine 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 N-ethyl-1-(4-methoxyphenyl)propan-2-amine (CAS No. 14367-46-5) is 32.36 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical N-ethyl-1-(4-methoxyphenyl)propan-2-amine is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

32.36 L/kg ww

Additional information

Various predicted data studies for target chemical N-ethyl-1-(4-methoxyphenyl)propan-2-amine (CAS No. 14367-46-5) and experimental study for its structurally similar read across chemical have been reviewed for bioaccumulation endpoint and their results are summarized below.

The first prediction was done by using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI, suite 2018) in this study the bio concentration factor (BCF) for test chemical N-ethyl-1-(4-methoxyphenyl)propan-2-amine (CAS No. 14367-46-5) estimated to be 32.36 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical N-ethyl-1-(4-methoxyphenyl)propan-2-amine is non bioaccumulative in food chain.

Next prediction was done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development /I-lab predictive module in this study Bio-concentration Factor of the chemica lN-ethyl-1-(4-methoxyphenyl)propan-2-amine (CAS no.14367 -46 -5) estimated to be 1.0 dimensionless at range pH 0-8 and in range  from 1.14 to 38.6 dimensionless at range pH 9-14. These BCF values indicate that the chemical N-ethyl-1-(4-methoxyphenyl)propan-2-amine is non-bioaccumulative in aquatic organisms as this value does not exceed 2000 criteria.

Further the Bioconcentration factor (BCF) for test chemical N-ethyl-1-(4-methoxyphenyl)propan-2-amine (CAS No: 14367-46-5) was predicted in aquatic organisms by Scifinder database at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance N-ethyl-1-(4-methoxyphenyl)propan-2-amine at pH 1-8 and temperature 25 °C was estimated to be 1.0 dimensionless.  

Similarly one more predicted data study was reviewed from Chemspider- ACD/PhysChem Suite in this study the Bioconcentration factor (BCF) of test substance N-ethyl-1-(4-methoxyphenyl)propan-2-amine at pH 5.5 and pH 7.4 was estimated to be 1.0 dimensionless. This BCF value suggests that the test chemical N-ethyl-1-(4-methoxyphenyl)propan-2-amine is non bioaccumulative in aquatic organisms.

Next study was experimental study done from authoritative database in this study the BCF value of test chemical was estimated is 3.0 dimensionless by using log Kow of 1.74 and recommended regression derived equation and it is far less than 2000 criteria so it is concluded that test chemical is non bioaccumulative.

By considering results of all the studies mentioned above it can be concluded that BCF value of test chemical N-ethyl-1-(4-methoxyphenyl)propan-2-amine (CAS No. 14367-46-5) is in range of 1.0 to 38.6 dimensionless. This range BCF value indicates that test chemical is expected to be non-bioaccumulative in nature.