N-benzyl-N-ethylaniline

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 test material: N-benzyl-N-ethylaniline
- Molecular formula: C15H17N
- Molecular weight (if other than submission substance): 211.306 g/mol
- Smiles notation: N(c1ccccc1)(Cc1ccccc1)CC
- InChl: 1S/C15H17N/c1-2-16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
- 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:

224.9 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : N(c(cccc1)c1)(Cc(cccc2)c2)CC

CHEM : Benzenemethanamine, N-ethyl-N-phenyl-

MOL FOR: C15 H17 N1

MOL WT : 211.31

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

Summary Results:

Log BCF (regression-based estimate): 2.35 (BCF = 225 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0839 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.55 (BAF = 35.4 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.07

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 = 2.352 (BCF = 224.9 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of N-benzyl-N-ethylaniline was estimated to be 224.9 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical N-benzyl-N-ethylaniline (CAS No. 92 -59 -1). The bioconcentration factor (BCF) of N-benzyl-N-ethylaniline was estimated to be 224.9 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N-benzyl-N-ethylaniline is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical N-benzyl-N-ethylaniline (CAS No. 92 -59 -1). The bioconcentration factor (BCF) of N-benzyl-N-ethylaniline was estimated to be 224.9 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N-benzyl-N-ethylaniline is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

224.9 L/kg ww

Additional information

Various predicted data for the target compound N-benzyl-N-ethylaniline (CAS No. 92-59-1) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

A prediction was done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) for the bioconcentration factor (BCF) of test chemical N-benzyl-N-ethylaniline (CAS No. 92 -59 -1). The bioconcentration factor (BCF) of N-benzyl-N-ethylaniline was estimated to be 224.9 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N-benzyl-N-ethylaniline is not expected to bioaccumulate in the food chain.

 

For the target compound, N-benzyl-N-ethylaniline(CAS No. 92-59-1) from secondary source (Advisory Board for Environmentally Relevant Existing Substances (BUA), 2000), bioaccumulation study was conducted on test organism fish. Fish was used as a test organism for the study were obtained from the contaminated Buffalo River (U. S. A.). The bioconcentration factor (BCF value) of substance N-benzyl-N-ethylaniline on fish was determined to be 170µg/kg whereas 45µg/kg was still found in fish samples taken 4 miles downstream, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N-benzyl-N-ethylaniline is not expected to bioaccumulate in the food chain.

 

Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical N-benzyl-N-ethylaniline (CAS no. 92 -59 -1)(ChemSpider, 2017). The bioconcentration factor (BCF) of N-benzyl-N-ethylaniline was estimated to be 786.94 at pH 5.5 and 1211.84 at pH 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N-benzyl-N-ethylaniline is not expected to bioaccumulate in the food chain.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical N-benzyl-N-ethylaniline (CAS No. 92 -59 -1). The bioconcentration factor (BCF) of N-benzyl-N-ethylaniline was estimated to be 2.34, 2.71, 6.41, 41.4, 265, 618, 713 and 724 at pH 1, 2, 3, 4, 5, 6, 7 and 8 (at 25 deg C) and 726 at both pH 9 and 10 (at 25 deg C), respectively which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

 

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 N-benzyl-N-ethylaniline (CAS no. 92 -59 -1) was estimated to be 94.8 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance N-benzyl-N-ethylaniline is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017 and Envichem, 2014) for the read across chemical N, N-diethylaniline (CAS no. 91-66-7),bioaccumulation experiment was conducted on test organism Cyprinus carpiofor 8 weeks for evaluating the bioconcentration factor (BCF value) of read across substance N, N-diethylaniline under static conditions. The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances". Cyprinus carpio was used as a test organism for the study. HCO-40 was used as a vehicle. Test chemical nominal conc. used for the study were 0.2 mg/l and 0.02 mg/l (w/v), respectively. Range finding study involve the TLm (48 hr) of 16.8 ppm (16.8 mg/l) (w/v) on Rice fish (Oryzias latipes). The bioconcentration factor (BCF value) of substance N, N-diethylaniline on Cyprinus carpio was determined to be 44 and 161 L/Kg at a conc. of 0.2 mg/l and 17 and 125 L/Kg at a conc. of 0.02 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N, N-diethylaniline is not expected to bioaccumulate in the food chain.

 

For the another read across chemical 1-N,1-N-diethylbenzene-1,4-diamine (CAS no. 93-05-0) from authoritative database (HSDB, 2017), bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 1 -N,1 -N-diethylbenzene-1,4 -diamine. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 2.2 and a regression derived equation. The BCF (bioaccumulation factor) value of 1 -N,1 -N-diethylbenzene-1,4 -diamine was determined to be 11 dimensionless, which exceeds the bioconcentration threshold of 2000, indicating that the chemical 1 -N,1 -N-diethylbenzene-1,4 -diamine is considered to be non-bioaccumulative in aquatic organisms.

 

On the basis of above results for target chemicalN-benzyl-N-ethylaniline(from EPI suite, secondary source, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB, J-CHECK, 2017 and Envichem, 2014), it can be concluded that the BCF value of test substance N-benzyl-N-ethylaniline ranges from 2.34 – 786.94 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N-benzyl-N-ethylaniline is not expected to bioaccumulate in the food chain.