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Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

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 test material (IUPAC name): 1-methyl-3-phenylpropylamine
- Molecular formula: C10H15N
- Molecular weight: 149.236 g/mol
- Smiles : c1(CC[C@@H](C)N)ccccc1
- InChI : 1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3
- 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:
11.64 dimensionless
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c1ccccc1CCC(N)C

CHEM : Benzenepropanamine, #-methyl-

MOL FOR: C10 H15 N1

MOL WT : 149.24

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

Summary Results:

Log BCF (regression-based estimate): 1.07 (BCF = 11.6 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.229 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.08 (BAF = 12.1 L/kg wet-wt)

Log Kow (experimental): 2.12

Log Kow used by BCF estimates: 2.12

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 = 1.066 (BCF = 11.64 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 1-methyl-3-phenylpropylamine was estimated to be 11.64 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 1-methyl-3-phenylpropylamine is not expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical 1-methyl-3-phenylpropylamine (CAS No. 22374 -89 -6). The bioconcentration factor (BCF) of 1-methyl-3-phenylpropylamine was estimated to be 11.64 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 1-methyl-3-phenylpropylamine is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical 1-methyl-3-phenylpropylamine (CAS No. 22374 -89 -6). The bioconcentration factor (BCF) of 1-methyl-3-phenylpropylamine was estimated to be 11.64 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 1-methyl-3-phenylpropylamine is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
11.64 L/kg ww

Additional information

Various predicted data for the target compound 1-methyl-3-phenylpropylamine (CAS No. 22374-89-6) and supporting weight of evidence study for its structurally and functionally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Programof Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical 1-methyl-3-phenylpropylamine (CAS No. 22374 -89 -6). The bioconcentration factor (BCF) of 1-methyl-3-phenylpropylamine was estimated to be 11.64 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor module(2017), theBio-concentration Factor (BCF) over the pH scale of the test substance 1-methyl-3-phenylpropylamine (CAS no. 22374 -89 -6) was estimated to be 1, 5.01, 18.5, 25.5, 26.4 and 26.5 at pH range 1-9, 10, 11, 12, 13 and 14, respectively.

 

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

 

Another predicted data was estimated usingSciFinder database (2017) was used for predicting the bioconcentration factor (BCF) of test chemical 1-methyl-3-phenylpropylamine (CAS No. 22374 -89 -6). The bioconcentration factor (BCF) of 1-methyl-3-phenylpropylamine was estimated to be 1 and 5.83 at pH range 1-9 & 10, respectively (at 25 deg C).

 

In a supporting weight of evidence study from authoritative database (2017) for the test item, bioaccumulation experiment in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a logKow of 1.76 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of of test chemical was determined to be 7.0 dimensionless.

 

For the test chemical,bioaccumulation study in Lepomis macrochirus (bluegill fish) was conducted for determining the BCF (bioaccumulation factor) value of test chemical (authoritative database, 2017).The study was performed under flow through conditions. The BCF (bioaccumulation factor) value of test substance was determined to be 35 dimensionless.

 

On the basis of above results for target chemical 1-methyl-3-phenylpropylamine (from modelling databases, 2017), it can be concluded that the BCF value of test substance 1-methyl-3-phenylpropylamine ranges from 1 –26.5 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1 -methyl-3 -phenylpropylamine is not expected to bioaccumulate in the food chain.