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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
BCFBAF v3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- CC(=O)C=Cc1ccccc1
- See also section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the bioconcentration factor (BCF) for the uncharged molecule at 25 °C as required information point under Regulation (EC) No 1907/2006 [REACH], Annex IX, 9.3.2 Bioaccumulation in aquatic species, preferably fish (see also attached QMRF).
- See attached QPRF for reliability assessment.
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
BCFBAF program (v 3.01): scientifically accepted calculation method for organic chemicals.- Software tool(s) used including version: EPIWIN v4.1

- Model(s) used: BCFBAF v3.01
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
GLP compliance:
no
Remarks:
Not applicable.
Specific details on test material used for the study:
CC(=O)C=Cc1ccccc1
Details on sampling:
Not applicable.
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable.
Test organisms (species):
other: Fish, not further specified.
Route of exposure:
other: estimated value
Test type:
other: QSAR
Water / sediment media type:
natural water: freshwater
Hardness:
Not applicable.
Test temperature:
Not applicable.
pH:
Not applicable.
Dissolved oxygen:
Not applicable.
TOC:
Not applicable.
Salinity:
Not applicable.
Details on test conditions:
Not applicable.
Nominal and measured concentrations:
Not applicable.
Reference substance (positive control):
not required
Remarks:
Not applicable.
Details on estimation of bioconcentration:
Using the computer program BCFBAFWIN v3.01 by US-EPA (EPIWIN) the aquatic Bioconcentration Factor (BCF) can be estimated. The following two different models are used: Regression-based estimate (traditional method), based on WSKOWWIN and Arnot-Gobas method, based on mechanistic first principles.
Key result
Type:
BCF
Value:
10.8 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Regression-based estimate (Traditional method), based on WSKOWWIN
Type:
BCF
Value:
10.7 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas method, based on mechanistic first principles
Details on kinetic parameters:
Not applicable.
Metabolites:
Not applicable.
Results with reference substance (positive control):
Not applicable.
Details on results:
The whole body primary biotransformation rate estimate for fish results in a half-life of 0.194 days, whereby the bio half-life is normalized to 10 g fish at 15 °C. The rate constant (kM) for 10 g fish is 3.572/day. This is taken into account to predict the apparent metabolism half-life in fish of 4-phenylbutenone. With the Arnot-Gobas method it is possible to differentiate between three trophic levels. For the lower trophic level the BCF results in 7.307 L/kg wet-wt, for a mid trophic level the result is 8.048 L/kg wet-wt and for the higher trophic level 10.71 L/kg wet-wt.
Reported statistics:
Not applicable.
Validity criteria fulfilled:
yes
Remarks:
Scientifically accepted calculation method.
Conclusions:
The study report describes a scientifically accepted calculation method to determine the Bioconcentration factor using the US-EPA software BCFBAFv3.01. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Executive summary:

The prediction for the bioconcentration factor (BCF) of the substance 4-phenylbutenone was determined by the computer program BCFBAF v3.01 (EPIWIN v4.1) by US-EPA. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. Furthermore the whole body primary biotransformation rate estimation for fish was calculated with the notation that the biological half-life normalized to 10 g fish at 15 °C. It is possible to predict the apparent metabolism half-life in fish for three different trophic levels (lower, mid and upper). Using the regression-based estimate (traditional method) a BCF of 10.8 L/kg wet-wt was calculated. Using the Arnot-Gobas method, which is based on the mechanistic first order principles, the BCF results in a value of 10.7 L/kg wet-wt. The whole body primary biotransformation rate estimate for fish results in a half-life of 0.194 days, whereby the biological half-life is normalized to 10 g fish at 15 °C. The rate constant (kM) for 10 g fish is 3.572/day. This is taken into account to predict the apparent metabolism half-life in fish of 4-phenylbutenone. With the Arnot-Gobas method it is possible to differentiate between three trophic levels. For the lower trophic level the BCF results in 7.307 L/kg wet-wt, for a mid trophic level the result is 8.048 L/kg wet-wt and for the higher trophic level 10.71 L/kg wet-wt.

Description of key information

Calculation with BCFBAF v3.01 (EPIWIN software by US-EPA):
Bioconcentration Factor (BCF): 10.8 L/kg (regression-based estimate); BCF: 10.7 L/kg (Arnot-Gobas method)

Supporting information:

Japan HPV Challenge Program: BCF < 1.7 and < 18 using 100 µg/L and 10 µg/L test substance

Key value for chemical safety assessment

BCF (aquatic species):
10.8 L/kg ww

Additional information

The prediction for the bioconcentration factor (BCF) of the substance 4-phenylbutenone was done by the computer program BCFBAF v3.01 (EPIWIN v4.1) by US-EPA. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. Furthermore the whole body primary biotransformation rate estimation for fish was calculated with the notation that the bio half-life normalized to 10 g fish at 15 °C. It is possible to predict the apparent metabolism half-life in fish for three different trophic levels (lower, mid and upper). Using the regression-based estimate (traditional method) a BCF of 10.8 L/kg wet-wt was calculated. Using the Arnot-Gobas method, which is based on the mechanistic first order principles, the BCF results in a value of 10.7 L/kg wet-wt. The whole body primary biotransformation rate estimate for fish results in a half-life of 0.194 days, whereby the bio half-life is normalized to 10 g fish at 15 °C. The rate constant (kM) for 10 g fish is 3.572/day. This is taken into account to predict the apparent metabolism half-life in fish of 4-phenylbutenone. With the Arnot-Gobas method it is possible to differentiate between three trophic levels. For the lower trophic level the BCF results in 7.307 L/kg wet-wt, for a mid trophic level the result is 8.048 L/kg wet-wt and for the higher trophic level 10.71 L/kg wet-wt.

The peer-reviewed database Japan HPV Challenge Program (2010) reports about a bioaccumulation experiment with 4 -phenylbutenone in Cyprinus carpio conducted according to OECD Guideline 305C and with GLP compliance. Two different concentration areas were tested: 100 µg/L and 10 µg/L resulting in dimensionless BCF values of < 1.7 and < 18, respectively. At the end of the exposure time of 6 weeks the lipid content in the test organisms was 3.5 %. A range-finding study is reported conducted with Oryzias latipes, resulting in a LC50(48h) value of 9.80 mg/L.

As conclusion, the test substance has very low potential to bioaccumulate in aquatic biota.