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EC number: 204-376-9 | CAS number: 120-20-7
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: aquatic / sediment
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.
Additional information
Bioaccumulation: aquatic / sediment
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.
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