2-methylanthraquinone

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 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

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:

44.63 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(=O)c1cccc2)ccc3C)c3)c12

CHEM : 9,10-Anthracenedione, 2-methyl-

MOL FOR: C15 H10 O2

MOL WT : 222.25

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

Summary Results:

Log BCF (regression-based estimate): 1.65 (BCF = 44.6 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.338 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.09 (BAF = 122 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.89

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 = 1.650 (BCF = 44.63 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The estimated bioconcentration factor (BCF) of test chemical was estimated to be 44.63 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (2018) prediction program was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 44.63 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (2018) prediction program was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 44.63 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

44.63 L/kg ww

Additional information

Various predicted data of the test chemical were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using theBCFBAF Program (v3.01) of Estimation Programs Interface (2018), the bioconcentration factor (BCF) of test chemical was estimated. The estimated bioconcentration factor (BCF) of test chemical was estimated to be 44.63 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) over the entire pH scale (pH 0 - 14) of the test chemical was estimated to be 492 (log BCF = 2.7 ± 1.0).

 

Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical (ChemSpider, 2017). The estimated bioconcentration factor (BCF) of test chemical was estimated to be 433.29 at pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) in which the bioconcentration factor (BCF) of test chemical was predicted. The estimated bioconcentration factor (BCF) of test chemical was estimated to be 467 (at 25 deg C).

 

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 chemical was estimated to be 5.05 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

On the basis of above results for test chemical(from modelling databases,2017), it can be concluded that the BCF value of test chemicalranges from 5.05 – 492 which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.