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Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Link to relevant study record(s)

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:
Estimated data generated using the EPI Suite program developed by the USEPA.
Qualifier:
according to guideline
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: methyl (2E)-non-2-enoate
- Molecular formula: C10H18O2
- Molecular weight: 170.25 g/mol
- Smiles notation: C(\C=C\C(OC)=O)CCCCC
- InChl: 1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+
- 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:
109.5 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)C=CCCCCCC

CHEM : 2-Nonenoic acid, methyl ester

MOL FOR: C10 H18 O2

MOL WT : 170.25

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

Summary Results:

Log BCF (regression-based estimate): 2.04 (BCF = 110 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.164 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.77 (BAF = 59.5 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.60

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 = 2.040 (BCF = 109.5 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of methyl (2E)-non-2-enoate was estimated to be 109.5 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical methyl (2E)-non-2-enoate is not expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical methyl (2E)-non-2-enoate (CAS No. 111 -79 -5). The bioconcentration factor (BCF) of methyl (2E)-non-2-enoate was estimated to be 109.5 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical methyl (2E)-non-2-enoate is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical methyl (2E)-non-2-enoate (CAS No. 111 -79 -5). The bioconcentration factor (BCF) of methyl (2E)-non-2-enoate was estimated to be 109.5 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical methyl (2E)-non-2-enoate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
109.5 L/kg ww

Additional information

Various predicted data for the target compound methyl (2E)-non-2-enoate(CAS No. 111-79-5) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical methyl (2E)-non-2-enoate (CAS No. 111 -79 -5). The bioconcentration factor (BCF) of methyl (2E)-non-2-enoate was estimated to be 109.5 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF over the entire pH scale (pH 0 -14) of the test substance methyl (2E)-non-2-enoate (CAS no. 111 -79 -5) was estimated to be 616.

 

Bioconcentration Factor (BCF) of test chemical methyl (2E)-non-2-enoate (CAS no. 111 -79 -5) was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance methyl (2E)-non-2-enoate was estimated to be 407.73 at both pH 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 methyl (2E)-non-2-enoate (CAS No. 111 -79 -5). The bioconcentration factor (BCF) of methyl (2E)-non-2-enoate was estimated to be 492 (at 25 deg C).

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the bioaccumulation i.e BCF for test substance methyl (2E)-non-2-enoate was estimated to be 58.9 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance methyl (2E)-non-2-enoate is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Methyl Octanoate (CAS no. 111-11-5), bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Methyl Octanoate. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 3.32 and a regression derived equation. The BCF (bioaccumulation factor) value Methyl Octanoate was determined to be 72 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Methyl Octanoate is considered to be non-accumulative in aquatic organisms.

 

For the read across substanceHexyl acetate (CAS no. 142-92-7), the bioaccumulation study was conducted in fish for estimating the BCF (bioaccumulation factor) value of read across chemical Hexyl acetate. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 2.83 and a regression derived equation. The BCF (bioaccumulation factor) value Hexyl acetate in fish was determined to be 34 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Hexyl acetate is considered to be non-accumulative in aquatic organisms.

 

On the basis of above results for target chemical methyl (2E)-non-2-enoate (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substancemethyl (2E)-non-2-enoate ranges from58.9– 616 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical methyl (2E)-non-2-enoate is not expected to bioaccumulate in the food chain.