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EC number: 209-426-3 | CAS number: 578-58-5
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:
- 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: 2-methylanisole
- IUPAC name: 1-methoxy-2-methylbenzene
- Molecular formula: C8H10O
- Molecular weight: 122.166 g/mole
- Smiles : COc1ccccc1C
- Inchl: 1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
- Substance type: Organic
- Physical state: Liquid (Colorless) - 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:
- 29.84 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: Non-bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for 2-methylanisole (CAS No. 578-58-5) is 29.84 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-methylanisole 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 2-methylanisole (CAS No. 578-58-5) is 29.84 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-methylanisole is non bioaccumulative in food chain.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : COc1ccccc1C
CHEM :
MOL FOR: C8 H10 O1
MOL WT : 122.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.47 (BCF = 29.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.787 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.70 (BAF = 49.5 L/kg wet-wt)
Log Kow (experimental): 2.74
Log Kow used by BCF estimates: 2.74
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 = 1.475 (BCF = 29.84 L/kg wet-wt
Description of key information
Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for 2-methylanisole (CAS No. 578-58-5) is 29.84 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-methylanisole is non bioaccumulative in food chain.
Key value for chemical safety assessment
- BCF (aquatic species):
- 29.84 L/kg ww
Additional information
Predicted data from two different sources for the target compound 2-methylanisole (CAS No: 578-58-5) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done by using BCFBAF Program (v3.00) model of EPI suite 2017 (Estimation Program Interface) the estimated bio concentration factor (BCF) for 2-methylanisole (CAS No. 578-58-5) is 29.84 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000.
Next prediction done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development/I-lab predictive module the bio-concentration Factor (BCF) at range pH 1-14 of the chemical 2-methylanisole (CAS no.578-58-5) estimated to be 55.1 dimensionless.
Another prediction done by using Scifinder database of American Chemical Society (ACS, 2017) the Bioconcentration factor (BCF) for test chemical 2-methylanisole (CAS No: 578-58-5) was predicted in aquatic organisms by at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 2-methylanisole at pH 1-10 and temperature 25 °C was estimated to be 65.8 dimensionless.
Next prediction done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry, 2017 the Bioconcentration factor (BCF) for test chemical 2-methylanisole (CAS No: 578-58-5) was predicted in aquatic organisms by at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance 2-methylanisole at pH 5.5 and pH 7.4 was estimated to be 66.47 dimensionless.
One more prediction 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 2-methylanisole (CAS no.578-58-5) was estimated to be 5.82 dimensionless it is based on the 5 OECD principles.
In a supporting weight of evidence study done from Hazardous Substance Data Bank (HSDB, 2017) the BCF value of read across chemical Anisol (CAS no. 100-66-3) estimated was 24.0 dimensionless by using log Kow of 2.11 and regression derived equation.
In another supporting weight of evidence study done from same source as mentioned above ( HSDB, 2017) the BCF value of read across chemical Benzylmethylether (CAS no.103-73-1) estimated was 48.0 dimensionless by using log Kow of 2.51 and regression derived equation.
On the basis of above results for target chemical 2-methylanisole (CAS No: 578-58-5) (from EPI suite, ACD lab, Scifinder, Comptox Chemistry dashboard and Chemspider, 2017), it can be concluded that the BCF value of test substance 2-methylanisole ranges from 5.82 to 66.47 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-methylanisole is expected to be nonbioaccumulative in the food chain.
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