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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: This Episuite 4.1 BCFBAC v3.01 result on undecylenic acid is used in the framework of a weight of evidence approach.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Software
Title:
Spreadsheet results of Episuite 4.1, BCFBAF v3.01 module on undecylenic acid
Author:
Episuite 4.1, BCFBAF v3.01 module
Year:
2014
Bibliographic source:
Episuite

Materials and methods

Principles of method if other than guideline:
Validated Episuite QSAR, BCFBAC v3.01 module.
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Details on test material:
n.a.
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
n.a.
Radiolabelling:
not specified

Sampling and analysis

Details on sampling:
n.a.

Test solutions

Vehicle:
not specified
Details on preparation of test solutions, spiked fish food or sediment:
n.a.

Test organisms

Test organisms (species):
other: Fish
Details on test organisms:
n.a.

Test conditions

Hardness:
n.a
Test temperature:
n.a.
pH:
n.a.
Dissolved oxygen:
n.a.
TOC:
n.a.
Salinity:
n.a.
Details on test conditions:
n.a.
Nominal and measured concentrations:
n.a.
Reference substance (positive control):
not required
Details on estimation of bioconcentration:
n.a.

Results and discussion

Bioaccumulation factor
Key result
Value:
3.16 L/kg
Remarks on result:
other: QSAR result
Details on kinetic parameters:
n.a.
Metabolites:
n.a.
Results with reference substance (positive control):
n.a.
Details on results:
n.a.
Reported statistics:
n.a.

Any other information on results incl. tables

SMILES : C=CCCCCCCCCC(=O)O

CHEM : MOL FOR: C11 H20 O2

MOL WT : 184.28

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

Summary Results:

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

Biotransformation Half-Life (days) : 1.23 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.54 (BAF = 347 L/kg wet-wt)

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 4.37

Log Kow (experimental): 3.86

Log Kow used by BCF estimates: 4.00 (user entered)

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 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803

Frag | 8 | -CH2 - [linear] | 0.0242 | 0.1935

Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.2965

Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000

L Kow| * | Log Kow = 4.00 (user-entered ) | 0.3073 | 1.2294

MolWt| * | Molecular Weight Parameter | | -0.4726

Const | * | Equation Constant | | -1.5371 =========+==============================================+======+=======

RESULT | LOG Bio Half-Life (days) | | 0.0901

RESULT | Bio Half-Life (days) | | 1.231

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

Biotransformation Rate Constant:

kM (Rate Constant): 0.5633 /day (10 gram fish)

kM (Rate Constant): 0.3168 /day (100 gram fish)

kM (Rate Constant): 0.1781 /day (1 kg fish)

kM (Rate Constant): 0.1002 /day (10 kg fish)

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

Estimated Log BCF (upper trophic) = 2.540 (BCF = 347 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 2.541 (BAF = 347.3 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 2.542 (BCF = 348.1 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 2.545 (BAF = 351 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 2.530 (BCF = 338.7 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 2.544 (BAF = 349.6 L/kg wet-wt)

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

Estimated Log BCF (upper trophic) = 3.015 (BCF = 1034 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 3.373 (BAF = 2360 L/kg wet-wt)

Applicant's summary and conclusion

Executive summary:

Episuite 4.1, BCFBAF module v3.01 gave a BCF value of 3.16 L/kg for undecylenic acid, taking an experimental log Kow of 4 in the modelisation. This model supports the non-bioaccumulative behaviour of undecylenic acid in fish.