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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Justification for type of information:
Data is from Chemspider
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Bioconcentration Factor (BCF) of test chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated using Chemspider database at pH range 5.5 and 7.4, respectively.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material : [1R-(1α, 2α, 5β, 8β)]-4, 4, 8-trimethyltricyclo [6.3.1.02, 5] dodecan-1-yl acetate, (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate
- Molecular formula : C17H28O2
- Molecular weight : 264.4062 g/mol
- Smiles notation : CC(=O)O[C@@]12CCC[C@@](C)(CC[C@@H] 3[C@@H]1CC3(C)C)C2
- InChl : 1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1
- Substance type: Organic
- Physical state: Liquid
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
pH:
At pH 5.5 and 7.4
Reference substance (positive control):
not specified
Key result
Type:
BCF
Value:
6 412.87 dimensionless
Remarks on result:
other: BCF reported at pH 5.5 and 7.4, respectively.
Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 6412.87 at pH both 5.5 and 7.4, respectively, which exceeds the bioconcentration threshold of 5000, indicating that the chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate is expected to very bioaccumulate in the food chain.
Executive summary:

Bioconcentration Factor (BCF) of test chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS no. 57082 -24 -3) was estimated using Chemspider database. The bioconcentration factor of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 6412.87 at pH both 5.5 and 7.4, respectively, which exceeds the bioconcentration threshold of 5000, indicating that the chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5] dodecanyl acetate is expected to very bioaccumulate in the food chain.

Description of key information

Bioconcentration Factor (BCF) of test chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS no. 57082 -24 -3) was estimated using Chemspider database. The bioconcentration factor of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 6412.87 at pH both 5.5 and 7.4, respectively, which exceeds the bioconcentration threshold of 5000, indicating that the chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5] dodecanyl acetate is expected to very bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
6 412.87 dimensionless

Additional information

Various predicted data for the target compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082-24-3) were reviewed for the bioaccumulation end point which are summarized as below:

 

Bioconcentration Factor (BCF) of test chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS no. 57082 -24 -3) was estimated(ChemSpider, 2017). The bioconcentration factor of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 6412.87 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 (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). The bioconcentration factor (BCF) of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 8040 at pH range 1-10, respectively (at 25 deg C).

 

On the basis of above results for target chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (from ChemSpider and SciFinder database,  2017), it can be concluded that the BCF value of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate ranges from 6412.87 –8040,which does exceeds the bioconcentration threshold of 5000, indicating that the chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate is expected to very bioaccumulate in the food chain.