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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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: 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.