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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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: 4-methoxy-2-methyl-N-phenylaniline
- IUPAC name: 4-methoxy-2-methyl-N-phenylaniline
- Molecular formula: C14H15NO
- Molecular weight: 213.279 g/mol
- Smiles: c1(c(cc(cc1)OC)C)Nc1ccccc1
- InChl: 1S/C14H15NO/c1-11-10-13(16-2)8-9-14(11)15-12-6-4-3-5-7-12/h3-10,15H,1-2H3
- Substance type: Organic
- Physical state: Solid dry powder
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:
179.1 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c2(c(cc(cc2)OC)C)Nc1ccccc1

CHEM :

MOL FOR: C14 H15 N1 O1

MOL WT : 213.28

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

Summary Results:

Log BCF (regression-based estimate): 2.25 (BCF = 179 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.59 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.29 (BAF = 194 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.92

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 = 2.253 (BCF = 179.1 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 4-methoxy-2-methyl-N-phenylaniline (CAS No. 41317-15-1) is 179.1 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 4-methoxy-2-methyl-N-phenylaniline is non bioaccumulative in food chain.
Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 4-methoxy-2-methyl-N-phenylaniline (CAS No. 41317-15-1) is 179.1 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 4-methoxy-2-methyl-N-phenylaniline is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 4-methoxy-2-methyl-N-phenylaniline (CAS No. 2244-16-8) is 179.1 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 4-methoxy-2-methyl-N-phenylaniline is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):
179.1 L/kg ww

Additional information

Various predicted data for the target compound 4-methoxy-2-methyl-N-phenylaniline (CAS No. 41317-15-1)and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point and their results are summarized as below:

The first predicted data study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite,2017) in this study the estimated bio concentration factor (BCF) for 4-methoxy-2-methyl-N-phenylaniline (CAS No. 41317-15-1) is 179.1 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000.

 

Next predicted data study was done by using Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) modulein this study the Bio-concentration Factor at range pH 0-4  of the chemical 4-methoxy-2-methyl-N-phenylaniline estimated to be  in range 10-217  dimensionless and at pH range 5-14 BCF value estimated was 218 dimensionless. These values indicate that the chemical 4-methoxy-2-methyl-N-phenylanilineis non-bioaccumulative in aquatic organisms as this value does not exceed 2000 criteria.

Another prediction was done by using SciFinder database of American Chemical Society (ACS, 2017) in this study the Bioconcentration factor (BCF) of test substance 4-methoxy-2-methyl-N-phenylanilineat temperature 25 °C was estimated to be in range 131-417 dimensionless  at pH range 1-4 and at pH range 5-10 the BCF value estimated was 418 dimensionless in aquatic organism. These BCF values at pH 1-10 and temperature 25 °C suggests that the test chemical 4-methoxy-2-methyl-N-phenylaniline is non bioaccumulative in aquatic organisms.

 

Similarly another prediction was done by using Chemspider data base of Royal Society of Chemistry (RCS, 2017) in this study the Bioconcentration factor (BCF) of test substance 4-methoxy-2-methyl-N-phenylaniline at pH 5.5  was  estimated to be 330.93 dimensionless and pH 7.4 was estimated to be 330.95 dimensionless. This BCF value suggests that the test chemical 4-methoxy-2-methyl-N-phenylaniline is non bioaccumulative in aquatic organisms.

 

Last predicted data study was done 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 4-methoxy-2-methyl-N-phenylaniline(CAS no.41317 -15 -1) was estimated to be 190 dimensionless . The predicted BCF result was based on the 5 OECD principles.

 

Further to support the results of predicted data of target chemical experimental studies have been conducted for structurally similar read across chemicals from authoritative database J CHECK , 2017.

 In first experimental study the Bioaccumulation experiment was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical 4-(anilino)phenol (CAS no 122-37-2) on test organism Cyprinus carpio. Nominal concentrations used were 1st Concentration area: 0.1 mg/L (w/v), 2nd Concentration area: 0.01 mg/L (w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) LC50 (48h) 0.714 mg/L. The vehicle used in this study was HCO-40, olive oil. The lipid content of fish at start of exposure was 4.2%.

Thus according to flow through Fish Test the BCF value for read across chemical 4-(anilino)phenol was observed to be to be in range 3.3-9.2 dimensionless at dose concentration 0.1 mg/L and 14-49 dimensionless at dose concentration 0.01 mg/L on test organism Cyprinus carpio during 6 weeks period.

These BCF values indicate that the read across substance 4-(anilino)phenol is not bioaccumulative in fish and food chain as these values are far less than 2000 criteria.

 

In another study bioaccumulation experiment was conducted for 8 weeks for determination the bioconcentration factor (BCF) of read across chemical 2-(2-methylpropoxy) naphthalene(CAS no 2173-57-1) on test organism Cyprinus carpio.

Recovery ratio : Test water : 1st concentration area : 87.3 %, 2nd concentration area : 90.0 %, Fish : 91.0 %, - Limit of detection : Test water 1st concentration area : 2.4 ng/mL, 2nd concentration area : 0.23 ng/mL, Fish : 69 ng/g. Nominal concentrations used in the study are 1st Concentration area: 50 mg/L, 2nd Concentration area: 5.0 mg/L and Range finding study was carried out on Rice fish (Oryzias latipes) LC50 (48h) 11.1 mg/L. The lipid content at start of exposure was 4.1 %. The vehicle used in this study was HCO-40 and 1 st Concentration area was 500 microg/L, 2nd Concentration area was 50 microg/L. Thus according to static Fish Test the bioconcentration factor (BCF) for read across chemical 2-(2-methylpropoxy) naphthalene was determined according static fish test. The BCF value was observed to 431-1180 L/kg at dose concentration 0.5 mg/L and 398-873 L/kg at dose concentration 0.05 mg/L on test organism Cyprinus carpio during 8 weeks period. On the basis of BCF values it is concluded that read across chemical 2-(2-methylpropoxy)naphthalene is non bioaccumulativein fish and food chain as these values are far less than 2000 criteria.

 

On the basis of above results for target chemical 4-methoxy-2-methyl-N-phenylaniline (CAS No. 41317-15-1) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From J CHECK) it can be concluded that the BCF value of test substance 4 -methoxy-2-methyl-N-phenylaniline (CAS No. 41317-15-1) ranges from 179.1 to 418 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-methoxy-2-methyl-N-phenylaniline (CAS No. 41317-15-1) is expected to be non-bioaccumulative in the food chain.

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