Benzyl isovalerate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

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

Guideline:

other: Modelling database

Principles of method if other than guideline:

KOCWIN Program (v2.00)

GLP compliance:

no

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:

65.76 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimation

Remarks on result:

other: other details not available

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(OCc(cccc1)c1)CC(C)C

CHEM : Butanoic acid, 3-methyl-, phenylmethyl ester

MOL FOR: C12 H16 O2

MOL WT : 192.26

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

Summary Results:

Log BCF (regression-based estimate): 1.82 (BCF = 65.8 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0315 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.11 (BAF = 12.9 L/kg wet-wt)

Log Kow (experimental): 3.26

Log Kow used by BCF estimates: 3.26

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 = 1.818 (BCF = 65.76 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

Based on the predicted data by BCFBAF Program (v3.01) model of EPI suite the Bioaccumulation factor (BCF) was estimated to be 65.76 L/kg wet-wt at 25 deg.C.

Executive summary:

Based on the predicted data by BCFBAF Program (v3.01) model of EPI suite the Bioaccumulation factor (BCF) was estimated to be 65.76 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Description of key information

Based on the predicted data by BCFBAF Program (v3.01) model of EPI suite the Bioaccumulation factor (BCF) was estimated to be 65.76 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Key value for chemical safety assessment

BCF (aquatic species):

65.76 L/kg ww

Additional information

Predicted data studies of test chemical and experimental study of its read across chemical have been reviewed for bioaccumulation endpoint and their results are summarized below.

In first study prediction was done by using EPI suite using BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was estimated to be 65.76 L/kg wet-wt at 25 deg.C.

Another prediction was done from Scifinder database in this the bioconcentration factor (BCF) for test chemical was estimated to be 215 at pH 1-10 and temperature 25 deg.C. Based on the BCF concentration it is concluded that the test chemical is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Last prediction was done by using Chemspider - ACD/PhysChem Suite by this prediction the Bioconcentration factor (BCF) for test chemical was estimated to be 182.79 at pH 5.5 and .7.4 and temperature 25 deg.C.

To corroborate above predicted data Experimental study was reviewed from authoritative database (HSDB) in this study BCF value of test chemical was determined to be 18 dimensionless, by using a log Kow of 1.96 and a regression-derived equation.

By considering all the results mentioned above it is concluded that BCF value of test chemical is in range of 18- 215 dimensionless. Based on the range BCF value it is concluded that the test chemical is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.