Registration Dossier

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Scientifically acceptable calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: software application
Title:
US EPA . Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; BCFBAF™ Version 3.01 [2010]
Author:
U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
Year:
2013
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuite.htm

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs Chapter R.6 , May 2008
Principles of method if other than guideline:
The estimation for the Bioconcentration factor of the test material was performed with US-EPA software EPWIN/BCFBAF v3.01. The BCFBAF program estimates BCF of an organic compound using the compound's log octanol-water partition coefficient (Kow). Two different models are used: Regression-based estimate (Traditional method) and Arnot-Gobas method, which is based on the mechanistic first principles.
BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
GLP compliance:
no
Remarks:
(not applicable)

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Details on test material:
- Name of test material (as cited in study report) : 2-Pyridineethanol
- SMILES : n(c(ccc1)CCO)c1
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
Not applicable

Sampling and analysis

Details on sampling:
Not applicable

Test solutions

Details on preparation of test solutions, spiked fish food or sediment:
Not applicable

Test organisms

Test organisms (species):
other: Fish, not further specified
Details on test organisms:
No further details on test organisms are available

Study design

Route of exposure:
other: estimated value
Test type:
other: QSAR
Water / sediment media type:
natural water: freshwater

Test conditions

Hardness:
No details available
Test temperature:
No details available
pH:
No details available
Dissolved oxygen:
No details available
TOC:
No details available
Salinity:
No details available
Details on test conditions:
No details available
Nominal and measured concentrations:
No details available
Reference substance (positive control):
not required
Remarks:
(not applicable)
Details on estimation of bioconcentration:
The estimation for the Bioconcentration factor of the test material was performed with US-EPA software EPWIN/BCFBAF v3.01. The BCFBAF program estimates BCF of an organic compound using the compound's log octanol-water partition coefficient (Kow). BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003)

Results and discussion

Bioaccumulation factoropen allclose all
Type:
BCF
Value:
3.16 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Regression-based estimate
Type:
BCF
Value:
0.944 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:
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0142 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): -0.03 (BAF = 0.944 L/kg wet-wt)

Biotransformation Rate Constant:
kM (Rate Constant): 48.89 /day (10 gram fish)
kM (Rate Constant): 27.49 /day (100 gram fish)
kM (Rate Constant): 15.46 /day (1 kg fish)
kM (Rate Constant): 8.695 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.025 (BCF = 0.9436 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.025 (BAF = 0.9436 L/kg wet-wt)
Estimated Log BCF (mid trophic) = -0.008 (BCF = 0.9808 L/kg wet-wt)
Estimated Log BAF (mid trophic) = -0.008 (BAF = 0.9808 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.005 (BCF = 0.9877 L/kg wet-wt)
Estimated Log BAF (lower trophic) = -0.005 (BAF = 0.9877 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.015 (BCF = 1.034 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.015 (BAF = 1.036 L/kg wet-wt)
Reported statistics:
Not applicable

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Remarks:
(Scientifically accepted calculation method)
Conclusions:
The study report describes a scientifically accepted calculation method for the Bioconcentration factor estimation using the US-EPA software BCFBAF v3.01. 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 test substance was determined by the computer program BCFBAF v3.01 (EPIWIN software) by US-EPA . 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). In general, the bioconcentration factor of a substance describes the accumulation potential of a substance dissolved in water by an aquatic organism. BCFBAF v3.01 calculates also the BAF (Bioaccumulation factor) of the chemical, which is defined as the steady-state (equilibrium) ratio of the substance concentration in an organism to the concentration in the surrounding medium. However, this value is not taken into account for the risk assessment and is not relevant for a registration under REACH Regulation (EC) 1907/2006.

Using the regression-based estimate (traditional method) a BCF of 3.16 L/kg wet-wt was calculated. Using the Arnot-Gobas method, which is based on the mechanistic first principles, the BCF results in a value of 0.9436 L/kg wet-wt. The whole body primary biotransformation rate estimate for fish gives a half-life of 0.01418 days, whereby the rate constant (kM) for 10 g fish is designated as 48.89/day. This is taken into account to predict the apparent metabolism half-life in fish for the substance. For the lower trophic level a BCF of 0.9877 L/kg wet-wt is calculated, whereas for the mid trophic level the BCF will result in 0.9808 L/kg wet-wt and the higher trophic level gives a value of 0.9436 L/kg wet-wt.