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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:
weight of evidence
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
Reference:
Composition 1
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
Test material information:
Composition 1
Specific details on test material used for the study:
Name of the test chemical: (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate
Common Name: Geranyl phenylacetate
Molecular formula: C18H24O2
Molecular weight: 272.3856 g/mol
Smiles Notation: c1(CC(OC\C=C(\CC\C=C(\C)C)C)=O)ccccc1
InChI: 1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12+
Substance Type: Organic
Physical State: Liquid (colorless)
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: estimation
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:
5 581 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c1(CC(=O)(OCC=C(CCC=C(C)C)C))ccccc1

CHEM  :

MOL FOR: C18 H24 O2

MOL WT : 272.39

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

Summary Results:

Log BCF (regression-based estimate): 3.75 (BCF = 5.58e+003 L/kg wet-wt)

Biotransformation Half-Life (days) : 1.13 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.60 (BAF = 394 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.18

 

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 = 3.747 (BCF = 5581 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) is 5581 L/kg wet-wt at 25 deg. c which exceeds the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is bioaccumulative in food chain.
Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) is 5581 L/kg wet-wt at 25 deg. c which exceeds the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) is 5581 L/kg wet-wt at 25 deg. c which exceeds the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):
5 581 L/kg ww

Additional information

Predicted data from four different sources for the target compound (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No.102-22-7) were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done by using BCFBAF Program (v3.00) model of EPI suite (Estimation Program Interface, 2017) the estimated bio concentration factor (BCF) for (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) is 5581 L/kg wet-wt at 25 deg. c

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development/I- lab predictive module Bio-concentration Factor at range pH 1-14  of the chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no.102 -22 -7) estimated to be 18423 dimensionless.

Next prediction done by using Scifinder database of American Chemical Society (ACS, 2017) the Bioconcentration factor (BCF) for test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No: 102-22-7) was predicted in aquatic organisms at pH 1-10 and temperature 25 °C .The bioconcentration factor (BCF) of test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate at pH 1-10 and temperature 25 °C was estimated to be 8530 dimensionless.

One more prediction done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry, 2017 the Bioconcentration factor (BCF) for test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No: 102-22-7) was predicted in aquatic organisms at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate at pH 5.5 and pH 7.4 was estimated to be 8494.87 dimensionless.

On the basis of above results for target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no.102-22-7)) (from EPI suite, ACD lab, Scifinder and Chemspider, 2017), it can be concluded that the BCF value of test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate ranges from 5581 to 18423 dimensionless which exceeds the bioconcentration threshold of 2000, indicating that the chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is expected to be bioaccumulative in the food chain.