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EC number: 210-616-3 | CAS number: 619-86-3
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: aquatic/sediment
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.
Additional information
Bioaccumulation: aquatic/sediment
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) 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).
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.
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