Dibenzo[b,f]cyclohepten-1-one

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

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 model developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using BCFBAF Program (v3.00) model

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): 1H-dibenzo[a,d][7]annulen-1-one
- Molecular formula (if other than submission substance): C15H10O
- Molecular weight (if other than submission substance): 206.243 g/mol
- Smiles notation (if other than submission substance): c12c(ccc3c(c1=O)cccc3)cccc2
- InChI: 1S/C15H10O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10H
- 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:

85.28 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(c(c(C=Cc1cccc2)ccc3)c3)c12

CHEM : 5H-Dibenzo a,d cyclohepten-5-one

MOL FOR: C15 H10 O1

MOL WT : 206.25

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

Summary Results:

Log BCF (regression-based estimate): 1.93 (BCF = 85.3 L/kg wet-wt)

Biotransformation Half-Life (days) : 7.98 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 3.13 (BAF = 1.36e+003 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.32

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

Ketone (aromatic connection) -0.585

Estimated Log BCF = 1.931 (BCF = 85.28 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 1H-dibenzo[a,d][7]annulen-1-one is 85.28 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 1H-dibenzo[a,d][7]annulen-1-one is not expected to bio accumulate in the food chain.

Executive summary:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 1H-dibenzo[a,d][7]annulen-1-one is 85.28 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 1H-dibenzo[a,d][7]annulen-1-one is not expected to bio accumulate in the food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 1H-dibenzo[a,d][7]annulen-1-one is 85.28 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 1H-dibenzo[a,d][7]annulen-1-one is not expected to bio accumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

85.28 L/kg ww

Additional information

Four different validated predicted models estimate the bioaccumulation in aquatic endpoint for target chemical 1H-dibenzo[a,d][7]annulen-1-one (Cas no. 2222-33-5) which are summarized as followed:

In First data from BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 1H-dibenzo[a,d][7]annulen-1-one is 85.28 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 1H-dibenzo[a,d][7]annulen-1-one is not expected to bio accumulate in the food chain.

Another prediction done by PBT profiler which indicate the Bioaccumulation factor (BCF) was predicted to be 85 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical 1H-dibenzo[a,d][7]annulen-1-one is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Also Scifinder database suggest the Bioconcentration factor (BCF) for target chemical 1H-dibenzo[a,d][7]annulen-1-one was predicted to be 261 at pH 1-10 and temperature 25 deg.C.

 

And Chemspider - ACD/PhysChem Suite predicted model indicate Bioconcentration factor (BCF) for target chemical 1H-dibenzo[a,d][7]annulen-1-one was predicted to be 110.21 at pH 5.5 and 7.4 at temperature 25 deg.C.

All predicted values for bioaccumulation is in the range of 85-261(L/kg or dimensionless) conclude the target chemical 1H-dibenzo[a,d][7]annulen-1-one (Cas no. 2222-33-5) is non bioaccumulative in aquatic environment as it does not exceed the BCF criteria of 2000.