Pentyl formate

Bioaccumulation: aquatic / sediment

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: Pentyl formate
- Molecular formula: C6H12O2
- Molecular weight (if other than submission substance): 276.337 g/mol
- Smiles notation: C(COC=O)CCC
- InChl: 1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
- 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:

7.05 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : O=COCCCCC

CHEM : Formic acid, pentyl ester

MOL FOR: C6 H12 O2

MOL WT : 116.16

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

Summary Results:

Log BCF (regression-based estimate): 0.85 (BCF = 7.05 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0214 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.50 (BAF = 3.18 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 1.79

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 = 0.848 (BCF = 7.05 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of Pentyl formate was estimated to be 7.05 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical Pentyl formate (CAS No. 638 -49 -3). The bioconcentration factor (BCF) of Pentyl formate was estimated to be 7.05 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Pentyl formate is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical Pentyl formate (CAS No. 638 -49 -3). The bioconcentration factor (BCF) of Pentyl formate was estimated to be 7.05 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Pentyl formate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

7.05 L/kg ww

Additional information

Various predicted data for the target compoundPentyl formate(CAS No. 638-49-3)and the supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) the bioconcentration factor (BCF) of Pentyl formate was estimated to be 7.05 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale (pH 0 -14) of the test substance Pentyl formate (CAS no. 638 -49 -3) was estimated to be 16.2ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

 

Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical Pentyl formate (CAS no. 638 -49 -3)(ChemSpider, 2017). The estimated bioconcentration factor (BCF) of Pentyl formate was estimated to be 23.65 at pH 5.5 and 7.4, respectively.

 

Using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical Pentyl formate (CAS No. 638 -49 -3), the bioconcentration factor (BCF) of Pentyl formate was estimated to be 16.5 (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 Pentyl formate (CAS no. 638 -49 -3) was estimated to be 4.13 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Pentyl formate is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Ethyl formate (CAS no. 109-94-4),the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Ethyl formate. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 0.23 and a regression derived equation. The BCF (bioaccumulation factor) value of Ethyl formate was determined to be 0.88 dimensionless.

 

Another bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 2 -ethylhexyl acetate (CAS no. 103 -09 -3)(HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 3.74 and a regression derived equation. The BCF (bioaccumulation factor) value of 2 -ethylhexyl acetate was determined to be 400 dimensionless.

 

On the basis of above results for target chemicalPentyl formate(from EPI Suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance from HSDB, it can be concluded that the BCF value of test substancePentyl formateranges from 4.13–23.65 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Pentyl formate is not expected to bioaccumulate in the food chain.