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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-methoxyphenylacetone
- IUPAC name: 1-(4-methoxyphenyl)acetone
- Molecular formula: C10H12O2
- Molecular weight: 164.203 g/mole
- Smiles : c1(ccc(OC)cc1)CC(C)=O
- Inchl: 1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
- Substance type: Organic
- Physical state: Colorless, oily liquid
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:
4.922 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c1(ccc(OC)cc1)CC(=O)(C)

CHEM :

MOL FOR: C10 H12 O2

MOL WT : 164.21

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

Summary Results:

Log BCF (regression-based estimate): 0.69 (BCF = 4.92 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.174 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.61 (BAF = 4.09 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 1.55

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 = 0.692 (BCF = 4.922 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 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) is 4.922 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1-(4-methoxyphenyl)acetone 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 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) is 4.922 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1-(4-methoxyphenyl)acetone 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 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) is 4.922 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1-(4-methoxyphenyl)acetone is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):
4.922 L/kg ww

Additional information

Different predicted data for target chemical 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) and two experimental studies for its read across chemicals have been conducted and their results are summarized below

 

The first predicted data study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface suite (2017) the estimated bio concentration factor (BCF) for 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) is 4.922 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1-(4-methoxyphenyl)acetone is non bioaccumulative in food chain.

 

Next prediction was done by using Bio-concentration Factor (v12.1.0.50374) module of Advance Chemistry Development (ACD) /I-lab predictive module (2018) in this study the Bio-concentration Factor at range pH 1-14 of the chemical 1-(4-methoxyphenyl)acetone estimated to be 6.30 dimensionless. This value indicates that the chemical 1-(4-methoxyphenyl)acetone is non-bioaccumulative in aquatic organisms as this value does not exceed 2000 criteria.

 

Further the Bioconcentration factor (BCF) for test chemical  1-(4-methoxyphenyl)acetone (CAS No: 122-84-9) was predicted in aquatic organisms by Scifinder database of American Chemical Society (ACS, 2017) at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 1-(4-methoxyphenyl)acetone at temperature 25 °C was estimated to be 10.7 dimensionless at pH range 1-14. This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical 1-(4-methoxyphenyl)acetone is non bioaccumulative in aquatic organisms.

 

Next prediction was done by using Chemspider- ACD/PhysChem Suite of Royal society of Chemistry (2017) in this study the Bioconcentration factor (BCF) of test substance 1-(4-methoxyphenyl)acetone at pH 5.5 and pH 7.4 was estimated to be 8.72 dimensionless. This BCF value suggests that the test chemical 1-(4-methoxyphenyl)acetone is non bioaccumulative in aquatic organisms.

 

Last prediction 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 1-(4-methoxyphenyl)acetone (CAS no.) was estimated to be 190 dimensionless . The predicted BCF result was based on the 5 OECD principles. Thus based on the result it is concluded that the test substance1-(4-methoxyphenyl)acetone is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000.

 

 In a supporting experimental study the BCF value of read across chemical 1-(4-methoxyphenyl)ethan-1-one (CAS no. 100-06-1) was estimated to be 3.0 dimensionless by using log Kow of 1.74 and recommended regression derived equation from authoritative database (HSDB, 2017) and it is far less than 2000 criteria so it is concluded that read across chemical 1-(4-methoxyphenyl)ethan-1-one is non bioaccumulative.

 

 Next experimental was done from authoritative database (J CHECK, 2017) in this study the Bioaccumulation experiment was performed on test organism Cyprinus carpio for 8 weeks for evaluating the bioconcentration factor (BCF value) of read across substance 1-methoxynaphthalene(CAS no. 2216-69-5). The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Details on analytical methods involve the recovery ratio: Test water: 1st concentration area: 88.9%, 2nd concentration area: 92.1%, Fish: 81.6%, - Limit of detection: Fish: 0.003 ppm. Tween 80 was used as a vehicle. Read across chemical nominal concentration used for the study were 0.02 mg/l and 0.002 mg/l, respectively. Range finding study involve the TLm (48 hr) 9.5 mg/l (w/v) on Rice fish (Oryzias latipes). Lipid content of the test organism was determined to be 5.4%.The bioconcentration factor (BCF value) of read cross substance 1-methoxynaphthalene on Cyprinus carpio was determined to be 130 and 259 L/Kg at a conc. of 0.02 mg/l and 106 and 221 L/Kg at a conc. of 0.002 mg/L which does not exceed the bioconcentration threshold of 2000, indicating that the read across chemical 1-methoxynaphthalene is not expected to bioaccumulate in the food chain.

 

On the basis of above results for target chemical1-(4-methoxyphenyl)acetone (CAS No. 122-84-9)(From EPI suite, ACD labs, Sci Finder database, CompTox Chemistry Dashboard and ChemSpider, 2017) it can be concluded that the BCF value of test substance1-(4-methoxyphenyl)acetoneranges from 4.922 to 10.7 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical1-(4-methoxyphenyl)acetoneis not expected to bioaccumulate in the food chain.

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