Registration Dossier

Administrative data

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
other information
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 limited documentation / justification

Data source

Reference
Reference Type:
other: QSAR-tool
Title:
Estimation Program Interface EPI Suite (TM) v4.11: BCFBAF Program (v3.01)
Author:
United States Environmental Protection Agency, Washington, DC, USA.
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Materials and methods

Principles of method if other than guideline:
BCF is estimated by BCFBAF, which is a SAR-based method that uses Kow to estimate BCF. BCFBAF, an update of the previous method, BCFWIN, accounts for metabolism and biotransformation under field conditions.

Results and discussion

Bioaccumulation factor
Key result
Type:
BCF
Value:
3.16 L/kg
Basis:
whole body w.w.

Any other information on results incl. tables

BCFBAF Program (v3.01) Results:

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

SMILES : C(C(=O)C(F)(F)F)Br

CHEM : 3-bromo-1,1,1-trifluoroacetone

MOL FOR: C3 H2 Br1 F3 O1

MOL WT : 190.95

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

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0779 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.07 (BAF = 1.16 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.52

Equation Used to Make BCF estimate:

Log BCF = 0.50

Correction(s): Value

Correction Factors Not Used for Log Kow < 1

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Aliphatic bromide [-Br] | 0.2734 | 0.2734

Frag | 1 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.1801

Frag | 1 | Trifluoromethyl group [-CF3] | -0.1881 | -0.1881

Frag | 3 | Fluorine [-F] | 0.2759 | 0.8276

Frag | 1 | -CH2- [linear] | 0.0242 | 0.0242

L Kow| * | Log Kow = 0.52 (KowWin estimate) | 0.3073 | 0.1611

MolWt| * | Molecular Weight Parameter | | -0.4897

Const| * | Equation Constant | | -1.5371

============+============================================+=========+=========

RESULT | LOG Bio Half-Life (days) | | -1.1086

RESULT | Bio Half-Life (days) | | 0.07787

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |

============+============================================+=========+=========

Biotransformation Rate Constant:

kM (Rate Constant): 8.901 /day (10 gram fish)

kM (Rate Constant): 5.006 /day (100 gram fish)

kM (Rate Constant): 2.815 /day (1 kg fish)

kM (Rate Constant): 1.583 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = 0.065 (BCF = 1.162 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 0.065 (BAF = 1.162 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 0.053 (BCF = 1.13 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 0.053 (BAF = 1.13 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 0.049 (BCF = 1.118 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 0.049 (BAF = 1.118 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = 0.097 (BCF = 1.251 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 0.099 (BAF = 1.255 L/kg wet-wt)

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable