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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 model developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF Program (v3.00) model
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): butyl 12-acetoxyoctadec-9-enoate
- Molecular formula : C24H44O4
- Molecular weight : 396.6076 g/mol
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:
370.7 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(OC(CCCCCC)CC=CCCCCCCCC(=O)OCCCC)C

CHEM : 9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, R-(Z) -

MOL FOR: C24 H44 O4

MOL WT : 396.62

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

Summary Results:

Log BCF (regression-based estimate): 2.57 (BCF = 371 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.749 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.65 (BAF = 4.44 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 8.96

Equation Used to Make BCF estimate:

Log BCF = -0.49 log Kow + 7.554 + Correction

Correction(s): Value

Alkyl chains (8+ -CH2- groups) -0.596

Estimated Log BCF = 2.569 (BCF = 370.7 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
From BCFBAF (v3.00) model of EPI suite, the estimated bio concentration factor (BCF) for butyl 12-acetoxyoctadec-9-enoate is 370.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.
Executive summary:

From BCFBAF (v3.00) model of EPI suite, the estimated bio concentration factor (BCF) for butyl 12-acetoxyoctadec-9-enoate is 370.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that chemical butyl 12-acetoxyoctadec-9-enoate is not expected to be bioaccumulative in fish and the food chain.

Description of key information

From BCFBAF (v3.00) model of EPI suite, the estimated bio concentration factor (BCF) for butyl 12-acetoxyoctadec-9-enoate is 370.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that chemical butyl 12-acetoxyoctadec-9-enoate is not expected to be bioaccumulative in fish and the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
370.7 L/kg ww

Additional information

Four studies including predicted data from validated model and experimental results for bioaccumulation (BCF) endpoint of test substance butyl 12-acetoxyoctadec-9-enoate (CAS no.140-04-5) with relevant read across which is structurally similar to target were summarized as follows:

 

First estimation using the BCFBAF (v3.00) model of EPI suite indicate the bio concentration factor (BCF) fo rbutyl 12-acetoxyoctadec-9-enoate as 370.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that chemicalbutyl 12-acetoxyoctadec-9-enoateis not expected to be bioaccumulative in fish and the food chain.

Another prediction database i.e PBT profiler for target also indicate that the Bioaccumulation factor (BCF) for test substance butyl 12-acetoxyoctadec-9-enoate was estimated to be 370 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical 12-acetoxyoctadec-9-enoate is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Above target predictions are supported by experimental result of read across chemical Bis(2-ethylhexyl)ester hexanedioic acid (Cas no.103 -23 -1) which suggest 28-d uptake and 14-d depuration bioconcentration study of the bluegill sunfish was conducted following U.S. EPA and ASTM procedures. During study, muscle filet and viscera portions were analyzed. Individual samples were converted to 14 CO2 by oxidation/combustion in a Packard 306B Tricarb Sample Oxidizer. Radioassay of the combustion gases were performed by liquid scintillation counting. The diluent water consisted of well water with a hardness of 265 ± 10 mg/L, an alkalinity of 350 ± 25 mg/L, a pH of 7.8 to 8.3 and a specific conductance of 700 µ oham/cm. Dissolved oxygen levels ranged from 9.2 to 10.2 mg/L. A Mount and Brungs proportional diluter delivered water and ['4C]DOA in acetone to the test and control aquaria at a rate of 10 replacement volumes per day. The nominal exposure concentration was 0.20 mg/L. Groups of 130 fish was used. The fish were observed initially and every 24 h during the exposure period for mortality and unusual behavior. Water and fish were sampled during the uptake period at 4 h and 1, 3, 7, 14, 21 and 28 d.Samples were counted for 10 min or to a statistical precision of 0.5% at a two-sigma (95%) confidence level. Counting efficiency and sensitivity were 80.4% and 0.0059 ppm, respectively. On day 28 of the exposure period, the addition of the ['4C]DOA test material was terminated and the fish were exposed to flowing uncontaminated well water for an additional 14 d. During this period, water and fish were sampled on days 29, 31, 35, 38 and 42 and analyzed as during the uptake period. At the end of the experimental study based on the Accumulation effect the Bioconcentration factor (BCF) of chemical Bis(2-ethylhexyl)ester hexanedioic acid (Cas no.140-04-1) in Lepomis macrochirus (Bluegill) was obsrerved to be 27 L/kg. (Environmental Toxicology and Chemistry Vol. 5. pp. 777-784. 1986)

Another study for read across i.e acetyltributyl citrate (Cas no. 77-90-7) indicate an estimated BCF of 35 was calculated in fish for acetyl tributyl citrate, using a log Kow of 4.92 and a regression derived equation this BCF suggests the potential for bioconcentration in aquatic organisms is moderate, provided the compound is not metabolized by the organism.(HSDB database;2017)

Thus all above available values for bioaccumulation (BCF) is in the range of 27 to 370 (L/kg or dimensionless) which gives the final conclusion as target substancebutyl 12-acetoxyoctadec-9-enoate(Cas no.140-04-5) is non Bioaccumulative in aquatic environment.