Registration Dossier

Administrative data

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
Not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimation according to BCFBAF v3.00 of EPIWIN
Justification for data waiving:
other:
Cross-referenceopen allclose all
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study

Data source

Reference
Reference Type:
other: software
Title:
BCFBAF v3.00 (EPIWEB v 4.0)
Author:
U.S. Environmental Protection Agency
Year:
2009
Bibliographic source:
US EPA. [2009]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.00. United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Principles of method if other than guideline:
The Bioconcentration factor (BCF) value was calculated using BCFBAF v3.00 program of EPIWEB v 4.0.

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): 12-hydroxystearic acid
- Composition of test material, percentage of components: Data can be provided by the sponsors
- Physical state: Solid
- Composition of test material, percentage of composition: Data can be provided by the sponsors
- Purity test date: April 09, 2010
- Expiration date of the lot/batch: April 09, 2011
- Storage condition of test material: In original container, at room temperature (15 – 25 °C), in the dark
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
Not applicable

Sampling and analysis

Details on sampling:
Not applicable

Test solutions

Details on preparation of test solutions, spiked fish food or sediment:
Not applicable

Test organisms

Test organisms (species):
other: Not applicable
Details on test organisms:
Not applicable

Study design

Route of exposure:
other: Not applicable
Test type:
other: Not applicable

Test conditions

Hardness:
Not applicable
Test temperature:
Not applicable
pH:
Not applicable
Dissolved oxygen:
Not applicable
TOC:
Not applicable
Salinity:
Not applicable
Details on test conditions:
Not applicable
Nominal and measured concentrations:
Not applicable
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.00 of EPIWIN
- Method: The BCF of the ionic compounds are predicted as follows:
log BCF = 0.50 (log Kow < 5.0)
log BCF = 0.75 (log Kow 5.0 to 6.0)
log BCF = 1.75 (log Kow 6.0 to 7.0)
log BCF = 1.00 (log Kow 7.0 to 9.0)
log BCF = 0.50 (log Kow > 9.0)

Since, the log Kow of the test substance (using KOWWIN v1.67 estimate) is 6.41, it lies between the range 6 to 7 and the estimated log BCF value would be 1.75 (BCF = 56.23 L/kg wet-wt).

Results and discussion

Bioaccumulation factor
Type:
BCF
Value:
56.23 L/kg
Basis:
other: wet weight
Calculation basis:
other: Log Kow (6.41) estimated through KOWWIN
Details on kinetic parameters:
Not applicable
Metabolites:
Not applicable
Results with reference substance (positive control):
Not applicable
Details on results:
RESULT DETAILS:
SMILES : O=C(O)CCCCCCCCCCC(O)CCCCCC
CHEM : Octadecanoic acid, 12-hydroxy-
MOL FOR: C18 H36 O3
MOL WT : 300.49
--------------------------------- BCFBAF v3.00 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.75 (BCF = 56.2 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.7 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 3.13 (BAF = 1.35e+003 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 6.41
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.41
Equation Used to Make BCF estimate:
Log BCF = 1.75 (Ionic; Log Kow dependent)
Estimated Log BCF = 1.750 (BCF = 56.23 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 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451
Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628
Frag | 1 | -CH- [linear] | -0.1912 | -0.1912
L Kow| * | Log Kow = 6.41 (KowWin estimate) | 0.3073 | 1.9689
MolWt| * | Molecular Weight Parameter | | -0.7705
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.4308
RESULT | Bio Half-Life (days) | | 2.696
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.2571 /day (10 gram fish)
kM (Rate Constant): 0.1446 /day (100 gram fish)
kM (Rate Constant): 0.08129 /day (1 kg fish)
kM (Rate Constant): 0.04571 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.857 (BCF = 719.3 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.129 (BAF = 1345 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.995 (BCF = 989 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.710 (BAF = 5129 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.037 (BCF = 1089 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.119 (BAF = 1.316e+004 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.292 (BCF = 1.961e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.777 (BAF = 5.987e+006 L/kg wet-wt)
Reported statistics:
Not applicable

Any other information on results incl. tables

None

Applicant's summary and conclusion

Conclusions:
The estimated BCF value for the test substance using BCFBAF v3.00 (EPIWEB v 4.0) was found to be 56.23 L/kg wet-wt. The Log BCF was 1.750.
Executive summary:

The Bioconcentration factor (BCF) value of 12-hydroxystearic acid was calculated using BCFBAF v3.00 program of EPIWEB v 4.0. The input parameter used was CAS and SMILES notation of the test substance.

 

The BCF for the ionic compounds is predicted based on its log Kow values. Since, the log Kow (using KOWWIN v1.67 estimate) lies between the range 6 to 7, the estimated log BCF value would be 1.75 (BCF = 56.23 L/kg wet-wt).The estimation by this method, are considered accurate as the molecular weight (300.49) and the log Kow value (6.41) for the test substance are within the the molecular weight range of the training set compounds.

Hence, the estimated BCF value for the test substance using BCFBAF v3.00 (EPIWEB v 4.0) was found to be 56.23 L/kg wet-wt. The Log BCF was 1.750.