Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Endpoint:
bioaccumulation in aquatic species: fish
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 BCFBAF v3.01 result on undecylenic acid is used in the framework of a weight of evidence approach.

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

Constituent 1
Chemical structure
Reference substance name:
Undec-10-enoic acid
EC Number:
203-965-8
EC Name:
Undec-10-enoic acid
Cas Number:
112-38-9
Molecular formula:
C11H20O2
IUPAC Name:
undec-10-enoic acid
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.