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Bioaccumulation: aquatic / sediment

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 3,3 -Dimethyl-8,9 -dinorbornan-2 -one (CAS No. 1195 -79 -5). The bioconcentration factor (BCF) of 3,3-Dimethyl-8,9-dinorbornan-2-one was estimated to be 97.61 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 3,3-Dimethyl-8,9-dinorbornan-2-one is not expected to bioaccumulate in the food chain.

Additional information

Bioaccumulation: aquatic / sediment

Various predicted data for the target compound 3,3-Dimethyl-8,9-dinorbornan-2-one(CAS No. 1195-79-5) and supporting weight of evidence study for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using the BCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 3,3-Dimethyl-8,9-dinorbornan-2-one (CAS No. 1195 -79 -5). The bioconcentration factor (BCF) of 3,3-Dimethyl-8,9-dinorbornan-2-one was estimated to be 97.61 L/kg whole body w.w (at 25 deg C).

 

Bioconcentration Factor (BCF) of test chemical 3,3-Dimethyl-8,9-dinorbornan-2-one was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 3,3-Dimethyl-8,9-dinorbornan-2-one was estimated to be 59.54 at pH both 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 3,3-Dimethyl-8,9-dinorbornan-2-one (CAS No. 1195 -79 -5). The bioconcentration factor (BCF) of 3,3-Dimethyl-8,9-dinorbornan-2-one was estimated to be 22.8 at pH range 1-10, respectively (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 substance 3,3-Dimethyl-8,9-dinorbornan-2-one was estimated to be 6.24 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CAS no. 76-22-2), bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one(CAS no. 76-22-2). The bioaccumulation factor (BCF) value was calculated using a measured log Kow of 2.38 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of (1R,4R)-1,7,7 -trimethylbicyclo[2.2.1]heptan-2 -one in fish was determined to be 17 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is considered to be non-accumulative in aquatic organisms.

 

On the basis of above results for target chemical 3,3-Dimethyl-8,9-dinorbornan-2-one (from EPI suite,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB), it can be concluded that the BCF value of test substance 3,3-Dimethyl-8,9-dinorbornan-2-one ranges from 6.24–97.61 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 3,3-Dimethyl-8,9-dinorbornan-2-one is not expected to bioaccumulate in the food chain.