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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:
QSAR 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:
281 L/kg
Basis:
other:
Remarks:
BCFBAF v3.01 prediction
Calculation basis:
other:
Remarks:
Q)SAR prediction
Remarks on result:
other:
Remarks:
Bioconcentration Factor based on QSAR/QSPR prediction

BCFBAF Program (v3.01) Results:

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

SMILES : C(COC(=O)CCCCCCCC=CCC(CCCCCC)O)(CO)(CC)CO

CHEM  :

MOL FOR: C24 H46 O5

MOL WT : 414.63

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

Summary Results:

 Log BCF (regression-based estimate): 2.45 (BCF = 281 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.108 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.52 (BAF = 33.3 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.30

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      Alkyl chains (8+ -CH2- groups) -1.374

 

  Estimated Log BCF = 2.449 (BCF = 280.9 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 | 3 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1847

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

 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984

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

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

 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912

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

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

 L Kow| * | Log Kow =  6.30 (KowWin estimate)       | 0.3073 | 1.9358

 MolWt| * | Molecular Weight Parameter               |        | -1.0633

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.9661

  RESULT  |           Bio Half-Life (days)           |        | 0.1081

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 6.412 /day (10 gram fish)

 kM (Rate Constant): 3.606 /day (100 gram fish)

 kM (Rate Constant): 2.028 /day (1 kg fish)

 kM (Rate Constant): 1.14 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.522 (BCF = 33.25 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.522 (BAF = 33.29 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.657 (BCF = 45.39 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 1.713 (BAF = 51.59 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.699 (BCF = 49.96 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 2.145 (BAF = 139.6 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.310 (BCF = 2.042e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.693 (BAF = 4.937e+006 L/kg wet-wt)

 

Validity criteria fulfilled:
yes
Remarks:
Validated QSAR, part of the OECD (Q)SAR Toolbox
Conclusions:
The bioconcentration factor (BCF) was estimated by QSAR to be 281 L/kg wet weight (log Koc = 2.45).

Description of key information

The bioconcentration factor (BCF) of the substance was estimated by QSAR to be 281 L/kg wet weight (log BCF = 2.45).

Key value for chemical safety assessment

BCF (aquatic species):
281 L/kg ww

Additional 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 CO TMP Ester was 2.45 (estimated BCF = 281 L/kg wet weight) indicating that this substance has limited potential for bioaccumulation.