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EC number: 209-447-8 | CAS number: 579-75-9
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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: 2-methoxybenzoic acid (2-MBA)
- Molecular formula: C8H8O3
- Molecular weight: 152.1482 g/mol
- Smiles notation: COc1ccccc1C(=O)O
- InChl:1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
- 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
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated bioconcentration factor (BCF) of 2-methoxybenzoic acid was 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) prediction program was used to predict the bioconcentration factor (BCF) of test chemical 2-methoxybenzoic acid (CAS No. 579 -75 -9). The bioconcentration factor (BCF) of 2-methoxybenzoic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-methoxybenzoic acid is not expected to bioaccumulate in the food chain.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(O)c(c(OC)ccc1)c1
CHEM : Benzoic acid, 2-methoxy-
MOL FOR: C8 H8 O3
MOL WT : 152.15
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.237 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.66 (BAF = 4.52 L/kg wet-wt)
Log Kow (experimental): 1.59
Log Kow used by BCF estimates: 1.59
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)
Description of key information
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to estimate the bioconcentration factor (BCF) of test chemical 2-methoxybenzoic acid (CAS No. 579 -75 -9). The bioconcentration factor (BCF) of 2-methoxybenzoic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-methoxybenzoic 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 2-methoxybenzoic acid(CAS No. 579-75-9) and the study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done using the BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017), the bioconcentration factor (BCF) of test chemical 2-methoxybenzoic acid (CAS No. 579-75-9) was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).
In another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), the BCF value of the test substance at pH 0,1, 2, 3 and 4 was estimated to be 8.05, 8.04, 7.99, 7.45 and 4.45 respectively and at pH range 5-14 was estimated to be approx. 1. This value indicates that the test substance 2-methoxybenzoic acid (CAS no. 579 -75 -9) was considered to be non-accumulative in aquatic organisms.
Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical 2-methoxybenzoic acid(CAS No. 579-75-9)(ChemSpider, 2017). The estimated bioconcentration factor (BCF) of 2-methoxybenzoic acid was estimated to be 1.00 at pH 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-methoxybenzoic acid is not expected to bioaccumulate in the food chain.
Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) in which the bioconcentration factor (BCF) of test chemical 2-methoxybenzoic acid(CAS No. 579-75-9)was predicted. The estimated bioconcentration factor (BCF) of 2-methoxybenzoic acid was estimated to be 5.67, 5.63, 5.23 and 3.14 at pH 1, 2, 3 and 4, respectively and 1 at pH range from 5-10, respectively (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.
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 2-methoxybenzoic acid(CAS No. 579-75-9)was estimated to be 3.97 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-methoxybenzoic acid is non-bioaccumulative in nature.
For read across chemical acetylsalicylic acid (CAS no. 50-78-2) from authoritative database HSDB an estimated BCF of 3 was calculated for O-acetylsalicylic acid, using a log Kow value of 1.19 and a regression-derived equation. This BCF suggests the potential for bioconcentration in aquatic organisms is low.
On the basis of above results for target chemical2-methoxybenzoic acid(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard, 2017) and for its read across substance(HSDB, 2016), it can be concluded that the BCF value of test substance 2-methoxybenzoic acid ranges from 1 – 8.05 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.
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