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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Remarks:
BCFBAF v3.01
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:
Modeling report of BCFBAF v3.01, a model contained within EPI-Suite version 4.11, a reliable QSAR model.
Qualifier:
no guideline followed
Principles of method if other than guideline:
Parameter estimation by QSAR, using BCFBAF v3.01, a model within EPI Suite version 4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox.
GLP compliance:
no
Remarks:
Not applicable
Key result
Type:
BCF
Value:
228 L/kg
Basis:
whole body w.w.
Calculation basis:
other:
Remarks:
estimated using modeling report of BCFBAF v3.01, a model contained within EPI-Suite v 4.11, a reliable (Q)SAR model.
Type:
other: log BCF
Value:
2.36 dimensionless
Basis:
whole body w.w.
Calculation basis:
other:
Remarks:
estimated using modeling report of BCFBAF v3.01, a model contained within EPI-Suite v4.11, a reliable (Q)SAR model.
Type:
BAF
Value:
40.8 L/kg
Basis:
whole body w.w.
Calculation basis:
other:
Remarks:
other QSAR prediction estimated using modeling report of BCFBAF v 3.01, a model contained within EPI-Suite v 4.11, a reliable (Q)SAR model.

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1

CHEM  : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester

MOL FOR: C27 H45 N1 O3

MOL WT : 431.66

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

Summary Results:

 Log BCF (regression-based estimate): 2.36 (BCF = 228 L/kg wet-wt)

 Biotransformation Half-Life (days) : 2.88 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.61 (BAF = 40.8 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 9.39

 

Equation Used to Make BCF estimate:

  Log BCF = -0.49 log Kow + 7.554 + Correction

 

     Correction(s):                   Value

      Alkyl chains (8+ -CH2- groups) -0.596

 

  Estimated Log BCF = 2.357 (BCF = 227.7 L/kg wet-wt)

 

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341

 Frag | 1 | Ester  [-C(=O)-O-C]                     | -0.7605 | -0.7605

 Frag | 1 | Amide  [-C(=O)-N or -C(=S)-N]          | -0.5952 | -0.5952

 Frag | 4 | Aromatic-H                               | 0.2664 | 1.0655

 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902

 Frag | 17 | -CH2- [linear]                          | 0.0242 | 0.4112

 Frag | 1 | Benzene                                  | -0.4277 | -0.4277

 L Kow| * | Log Kow =  9.39 (KowWin estimate)       | 0.3073 | 2.8853

 MolWt| * | Molecular Weight Parameter               |        | -1.1069

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | 0.4589

  RESULT  |           Bio Half-Life (days)           |        |  2.876

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 0.241 /day (10 gram fish)

 kM (Rate Constant): 0.1355 /day (100 gram fish)

 kM (Rate Constant): 0.0762 /day (1 kg fish)

 kM (Rate Constant): 0.04285 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 0.507 (BCF = 3.216 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.611 (BAF = 40.8 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 0.615 (BCF = 4.126 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.377 (BAF = 238 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 0.650 (BCF = 4.462 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 2.823 (BAF = 665.9 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 2.511 (BCF = 324.2 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.209 (BAF = 1.617e+006 L/kg wet-wt)

 

Validity criteria fulfilled:
yes
Remarks:
Validated QSAR, part of the OECD (Q)SAR Toolbox
Conclusions:
The estimated log BCF for Pentamid KH was 2.357 (estimated BCF = 227.7 L/kg wet weight).

Description of key information

The bioconcentration factor (BCF) was estimated by BCFBAF v3.01, a model within Estimation Programs Interface Suite™ for Microsoft® Windows, v4.11. This estimated BCF is useful to evaluate the potential for bioaccumulation in both aquatic and terrestrial habitats.

The estimated log BCF for Pentamid KH was 2.36 (estimated BCF = 228 L/kg wet weight).

Key value for chemical safety assessment

BCF (aquatic species):
228 L/kg ww

Additional information