12-hydroxystearic acid

Bioaccumulation: aquatic / sediment

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-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

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

Test material information

Constituent 1

Reference substance name:

12-hydroxystearic acid

EC Number:

203-366-1

EC Name:

12-hydroxystearic acid

Cas Number:

106-14-9

Molecular formula:

C18H36O3

IUPAC Name:

12-hydroxyoctadecanoic acid

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.