7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one

Bioaccumulation: aquatic / sediment

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:

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: 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
- IUPAC name: 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
- Molecular formula: C11H12O2
- Molecular weight: 176.214 g/mole
- Smiles : c12c(CCC(C1)=O)ccc(c2)OC
- Inchl: 1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3
- Substance type: Organic
- Physical state: Liquid (Light yellow to yellow)

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:

9.53 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c12CC(=O)CCc1ccc(OC)c2

CHEM :

MOL FOR: C11 H12 O2

MOL WT : 176.22

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

Summary Results:

Log BCF (regression-based estimate): 0.98 (BCF = 9.53 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.185 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.96 (BAF = 9.11 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 1.99

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 = 0.979 (BCF = 9.53 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 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) is 9.53 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one 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 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) is 9.53 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one 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 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) is 9.53 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

9.53 L/kg ww

Additional information

Various predicted data for the target compound 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) and supporting weight of evidence study for its read across chemical 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) the estimated bio concentration factor (BCF) for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) is 9.53 L/kg wet-wt at 25 deg.

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) and Bio-concentration Factor at range pH 1-14  of the chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was estimated to be 10.4 dimensionless.

Next prediction done by using Scifinder database of American Chemical Society, (2017) and in this prediction the Bioconcentration factor (BCF) of test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one at pH 1-10 and temperature 25 °C was estimated to be 14.6 dimensionless.

 

Similarly, another prediction done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (RCS, 2017) and the Bioconcentration factor (BCF) of test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one at pH 5.5 and pH 7.4 was estimated to be 45.95 dimensionless. 

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 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was estimated to be 6.05 dimensionless . The predicted BCF result was based on the 5 OECD principles.

In a supporting weight of evidence study (From authoritative database, HSDB, 2017) the BCF value of read across chemical 1-(4-methoxyphenyl)ethan-1-one (CAS no. 100-06-1) was estimated is 3.0 dimensionless by using log Kow of 1.74 and recommended regression derived equation 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.

On the basis of above results for target chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemical (From HSDB) it can be concluded that the BCF value of test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one ranges from 6.05 to 45.95 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one is expected to be nonbioaccumulative in the food chain.