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Diss Factsheets

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.
GLP compliance:
no

Results and discussion

Bioaccumulation factor
Type:
BCF
Value:
3.162 L/kg
Basis:
whole body w.w.

Any other information on results incl. tables

BCFBAF Program (v3.01) Results:

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

SMILES : CC(=C)CS(=O)(=O)O

CHEM  : sodium 2-methylprop-2-ene-1-sulfonate

MOL FOR: C4 H8 O3 S1

MOL WT : 136.17

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0189 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.898 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -0.99

 

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

 

 

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 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000

Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

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

Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.1977

Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000

L Kow| * | Log Kow = -0.99 (KowWin estimate)       | 0.3073 | -0.3038

MolWt| * | Molecular Weight Parameter               |        | -0.3492

Const| * | Equation Constant                        |        | -1.5371

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

RESULT  |       LOG Bio Half-Life (days)           |        | -1.7231

RESULT  |           Bio Half-Life (days)           |        | 0.01892

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

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

 

Biotransformation Rate Constant:

kM (Rate Constant): 36.64 /day (10 gram fish)

kM (Rate Constant): 20.6 /day (100 gram fish)

kM (Rate Constant): 11.59 /day (1 kg fish)

kM (Rate Constant): 6.515 /day (10 kg fish)

 

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

Estimated Log BCF (upper trophic) = -0.047 (BCF = 0.8977 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.047 (BAF = 0.8977 L/kg wet-wt)

Estimated Log BCF (mid trophic)  = -0.029 (BCF = 0.9359 L/kg wet-wt)

Estimated Log BAF (mid trophic)  = -0.029 (BAF = 0.9359 L/kg wet-wt)

Estimated Log BCF (lower trophic) = -0.025 (BCF = 0.9443 L/kg wet-wt)

Estimated Log BAF (lower trophic) = -0.025 (BAF = 0.9443 L/kg wet-wt)

 

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

Estimated Log BCF (upper trophic) = -0.044 (BCF = 0.904 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.044 (BAF = 0.9041 L/kg wet-wt)

Applicant's summary and conclusion