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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: 4-Ethoxybenzoic acid
- Molecular formula: C9H10O3
- Molecular weight: 166.175 g/mol
- Smiles notation: c1(ccc(OCC)cc1)C(O)=O
- InChl: 1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
- Substance type: Organic
- Physical state: Solid
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 : O=C(O)c(ccc(OCC)c1)c1

CHEM : Benzoic acid, 4-ethoxy-

MOL FOR: C9 H10 O3

MOL WT : 166.18

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.406 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.35 (BAF = 22.5 L/kg wet-wt)

Log Kow (experimental): 2.39

Log Kow used by BCF estimates: 2.39

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 4-Ethoxybenzoic Acid 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 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 4-Ethoxybenzoic Acid (CAS No. 619 -86 -3). The bioconcentration factor (BCF) of 4-Ethoxybenzoic Acid 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 4-Ethoxybenzoic Acid 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 4-Ethoxybenzoic Acid (CAS No. 619 -86 -3). The bioconcentration factor (BCF) of 4-Ethoxybenzoic Acid 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 4-Ethoxybenzoic Acid 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 4-Ethoxybenzoic acid (CAS No. 619-86-3) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) the bioconcentration factor (BCF) of 4-Ethoxybenzoic Acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF of the test substance 4-Ethoxybenzoic Acid was estimated to be 46.1, 45.9, 44.6, 34.9, 10.9, 1.42 and approx. 1 at pH 0-1, 2, 3, 4, 5, 6 and 7-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical 4-Ethoxybenzoic acid (CAS no. 619 -86 -3) was estimated using Chemspider database (ChemSpider, 2017). The bioconcentration factor of test substance 4-Ethoxybenzoic acid was estimated to be 2.42 at pH 5.5 and 1.0 at pH 7.4, respectively.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 4-Ethoxybenzoic acid (CAS no. 619 -86 -3). The bioconcentration factor (BCF) of 4-Ethoxybenzoic acid was estimated to be 32.1, 32.0, 31.1, 24.3, 7.62 and 1 at pH range 1, 2, 3, 4, 5 and 6-10, 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 4-Ethoxybenzoic acid was estimated to be 3.98 dimensionless. The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 4-Ethoxybenzoic acid is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 4-Hydroxybenzoic acid (CAS no. 99-96-7), the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 4-Hydroxybenzoic acid. The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.58 and a regression equation. The estimated BCF (bioaccumulation factor) value 4-Hydroxybenzoic acid was determined to be 9 dimensionless.

 

For the another read across chemical Benzoic acid, 4-hydroxy-, methyl ester (CAS no. 99-76-3), bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Benzoic acid, 4-hydroxy-, methyl ester. The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.96 and a regression equation. The estimated BCF (bioaccumulation factor) value of Benzoic acid, 4-hydroxy-, methyl ester was determined to be 9 dimensionless.

 

On the basis of above results for target chemical 4-Ethoxybenzoic acid (from EPI suite, ACD labs, ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substance 4-Ethoxybenzoic acid ranges from 1 –46.1 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-Ethoxybenzoic acid is not expected to bioaccumulate in the food chain.