3,4-dimethoxyphenethylamine

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:

Estimated data generated using the EPI Suite program developed by the 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 the test material (IUPAC name): 2-(3,4-dimethoxyphenyl)ethan-1-amine
- Common name: 3,4-dimethoxyphenethylamine
- Molecular weight: 181.2335 g/mole
- Molecular formula: C10H15NO2
- Smiles: COc1ccc(CCN)cc1OC
- Inchl: 1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3
- Substance type: Organic
- Physical state: Liquid

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 : NCCc1cc(OC)c(OC)cc1

CHEM : 3,4-Dimethoxyphenethylamine

MOL FOR: C10 H15 N1 O2

MOL WT : 181.24

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.17 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.16 (BAF = 1.44 L/kg wet-wt)

Log Kow (experimental): 0.77

Log Kow used by BCF estimates: 0.77

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:

The bioconcentration factor (BCF) of 2-(3,4-dimethoxyphenyl)ethan-1-amine was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical 2 -(3,4 -dimethoxyphenyl)ethan-1 -amine (CAS No. 120 -20 -7). The bioconcentration factor (BCF) of 2-(3,4-dimethoxyphenyl)ethan-1-amine was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine  is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical 2 -(3,4 -dimethoxyphenyl)ethan-1 -amine (CAS No. 120 -20 -7). The bioconcentration factor (BCF) of 2-(3,4-dimethoxyphenyl)ethan-1-amine was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine  is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

Various predicted data for the target compound 2-(3,4-dimethoxyphenyl)ethan-1-amine (CAS No. 120-20-7) and supporting weight of evidence study for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using the BCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical 2 -(3,4 -dimethoxyphenyl)ethan-1 -amine (CAS No. 120 -20 -7). The bioconcentration factor (BCF) of 2-(3,4-dimethoxyphenyl)ethan-1-amine was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

Bioconcentration Factor (BCF) of test chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 2-(3,4-dimethoxyphenyl)ethan-1-amine was estimated to be 1 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine (CAS No. 120 -20 -7). The bioconcentration factor (BCF) of 2-(3,4-dimethoxyphenyl)ethan-1-amine was estimated to be 1 and 1.81 at pH range 1-9 & 10, respectively (at 25 deg C).

 

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-(3,4-dimethoxyphenyl)ethan-1-amine was estimated to be 7.30 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (HSDB and PubChem, 2017) for the read across chemical Papaverine (CAS no. 58-74-2),bioaccumulation experiment in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Papaverine (CAS no. 58-74-2). The bioaccumulation factor (BCF) value was calculated using a logKow of 2.95 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of Papaverine was determined to be 41 dimensionless.

 

For the read across chemical Eugenol (CAS no. 97-53-0), bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Eugenol (CAS no. 97-53-0) (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a logKow of 2.49 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of Eugenol was determined to be 20 dimensionless.

 

On the basis of above results for target chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine (from EPI suite,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB and Pubchem), it can be concluded that the BCF value of test substance 2-(3,4-dimethoxyphenyl)ethan-1-amine ranges from 1 – 7.3 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-(3,4-dimethoxyphenyl)ethan-1-amineis not expected to bioaccumulate in the food chain.