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.
GLP compliance:
no

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 : c1ccc(cc1)S(=O)(=O)NN

CHEM  : Benzenesulphonohydrazide

MOL FOR: C6 H8 N2 O2 S1

MOL WT : 172.20

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.021 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.03 (BAF = 0.942 L/kg wet-wt)

 

Log Kow (experimental): -0.14

Log Kow used by BCF estimates: 0.00 (user entered)

 

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 | Unsubstituted phenyl group (C6H5-)       | -0.6032 | -0.6032

Frag | 5 | Aromatic-H                               | 0.2664 | 1.3319

Frag | 1 | Hydrazine [-N-NH-]                      | 0.0000 | 0.0000

Frag | 1 | Benzene                                  | -0.4277 | -0.4277

L Kow| * | Log Kow =  0.00 (user-entered  )       | 0.3073 | 0.0000

MolWt| * | Molecular Weight Parameter               |        | -0.4416

Const| * | Equation Constant                        |        | -1.5371

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

RESULT  |       LOG Bio Half-Life (days)           |        | -1.6777

RESULT  |           Bio Half-Life (days)           |        |  0.021

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

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

 

Biotransformation Rate Constant:

kM (Rate Constant): 33 /day (10 gram fish)

kM (Rate Constant): 18.56 /day (100 gram fish)

kM (Rate Constant): 10.44 /day (1 kg fish)

kM (Rate Constant): 5.868 /day (10 kg fish)

 

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

Estimated Log BCF (upper trophic) = -0.026 (BCF = 0.9416 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.026 (BAF = 0.9416 L/kg wet-wt)

Estimated Log BCF (mid trophic)  = -0.011 (BCF = 0.9754 L/kg wet-wt)

Estimated Log BAF (mid trophic)  = -0.011 (BAF = 0.9754 L/kg wet-wt)

Estimated Log BCF (lower trophic) = -0.008 (BCF = 0.9816 L/kg wet-wt)

Estimated Log BAF (lower trophic) = -0.008 (BAF = 0.9816 L/kg wet-wt)

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

Estimated Log BCF (upper trophic) = -0.000 (BCF = 1 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 0.001 (BAF = 1.001 L/kg wet-wt)

Applicant's summary and conclusion