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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:
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.
Reference:
Composition 1
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.00) model
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material :3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
- Molecular formula: C14H24O2
- Molecular weight: 224.342 g/mol
- Smiles notation : C(OC\C=C(\CC\C=C(/C)C)C)(C(C)C)=O
- InChl : 1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+
- 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
Test temperature:
25 deg.C
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
1 657 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(OCC=C(CCC=C(C)C)C)C(C)C

CHEM : Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-

MOL FOR: C14 H24 O2

MOL WT : 224.35

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

Summary Results:

Log BCF (regression-based estimate): 3.22 (BCF = 1.66e+003 L/kg wet-wt)

Biotransformation Half-Life (days) : 1.22 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.69 (BAF = 489 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.38

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 = 3.219 (BCF = 1657 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate is 1657 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate is not expected to bioaccumulate in the food chain.
Executive summary:

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate is 1657 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate is not expected to bioaccumulate in the food chain.

Description of key information

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate is 1657 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
1 657 L/kg ww

Additional information

Three results including different predicted data from validated models for bioaccumulation (BCF) endpoint of target chemical 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (Cas no. 2345-26-8) were summarized as follows:

 

Prediction done using BCFBAF (v3.00) model indicate the estimated bio concentration factor (BCF) for 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate as 1657 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate is not expected to bio accumulate in the aquatic environment.

 

Another prediction database PBT profiler indicate the Bioaccumulation factor (BCF) for test substance 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate was estimated to be 1700 L/kg wet-wt at 25 deg.C.

 

Whereas Chemspider - ACD/PhysChem Suite estimates the Bioconcentration factor (BCF) for target chemical 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate as 1485.09 at pH 5.5 and 7.4 at temperature 25 deg.C.

 

Thus based on the above information for bioaccumulation endpoint, it can be concluded that the test substance 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (Cas no. 2345-26-8) is expected to be non Bioaccumulative in aquatic environment.