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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
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:
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 (IUPAC name): (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene
- Common name: Isolongifolene
- Moleuclar formula: C15H24
- Molecular weight: 204.3546 g/mol
- Substance type: Organic
- Smiles: CC1(C)CCC=C2C(C)(C)[C@H]3CC[C@@]12C3
- Inchi: 1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1
- 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
Test temperature:
25 deg.C
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
3 019 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : C(C(CC1C2)(C(CC3)(C)C)C2)(=C3)C1(C)C

CHEM : 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl

-, (2S)-

MOL FOR: C15 H24

MOL WT : 204.36

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

Summary Results:

Log BCF (regression-based estimate): 3.48 (BCF = 3.02e+003 L/kg wet-wt)

Biotransformation Half-Life (days) : 11 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 4.09 (BAF = 1.24e+004 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.78

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 = 3.480 (BCF = 3019 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of test chemical was estimated to be 3019 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 2000, indicating that the test chemical is expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 3019 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 2000, indicating that the test chemical is expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model of Estimation Programs Interface (2018) was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 3019 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 2000, indicating that the test chemical is expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
3 019 L/kg ww

Additional information

BCFBAF model of Estimation Programs Interface (2018) was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 3019 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 2000, indicating that the test chemical is expected to bioaccumulate in the food chain.