Sucrose, mixed acetate and isobutyrate octaesters

Bioaccumulation: aquatic / sediment

Administrative data

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

The QSAR model of Arnot and Gobas (2003) was used to calculate BCF/BAF values based on the calculated LogKow value for the subject meaterial. The model has also been modified to correct for biotransformation rates. This model is a generally well-accepted method for estimating BCF/BAF values.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference 1

Reference Type:

publication

Title:

A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs

Author:

Arnot JA and Gobas FAPC

Year:

2003

Bibliographic source:

QSAR and Combinatorial Science 22:337-345.

Reference 2

Reference Type:

publication

Title:

A database of fish biotransformation rates for organic chemicals

Author:

Arnot JA, Mackay D, Parkerton, TF and Bonnell M

Year:

2008

Bibliographic source:

Environmental Toxicology and Chemistry 27(11):2263-2270.

Reference 3

Reference Type:

other:

Title:

EPI Suite(TM) ver 4.1 - BCFBAF Module

Author:

US EPA

Year:

2013

Bibliographic source:

program available from: US EPA Office of Pollution Prevention and Toxics

Materials and methods

Principles of method if other than guideline:

Based on a well recognized and accepted QSAR methodology.

Test material

Test material information

Constituent 1

Reference substance name:

Sucrose di(acetate) hexaisobutyrate

EC Number:

204-771-6

EC Name:

Sucrose di(acetate) hexaisobutyrate

Cas Number:

126-13-6

IUPAC Name:

Sucrose Acetate Isobutyrate

Test material form:

other: not applicable

Radiolabelling:

no

Test organisms

Test organisms (species):

other: fish, unspecified species

Study design

Route of exposure:

aqueous

Water / sediment media type:

natural water: freshwater

Results and discussion

Bioaccumulation factor

Bioaccumulation factor 1

Type:

BCF

Value:

967.5 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Calculated with BCFBAF computer program - no biotransformation assumed

Remarks:

Conc.in environment / dose:n/a

Bioaccumulation factor 2

Type:

BCF

Value:

12.5 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Calculated with BCFBAF computer program - biotransformation assumed and value is for an upper trophic level fish

Remarks:

Conc.in environment / dose:n/a

Any other information on results incl. tables

SMILES : O=C(C(C)C)OC2(C(OC(=O)(C(C)C))C(OC1(C(OC(=O)(C(C)C))C(OC(=O)(C(C)C))C (OC(=O)(C(C)C))C(COC(=O)(C))O1))(COC(=O)(C(C)C))OC2COC(=O)(C))

MOL FOR: C40 H62 O19

MOL WT : 846.93

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

Summary Results:

Log BCF (regression-based estimate): 2.99 (BCF = 968 L/kg wet-wt)

Biotransformation Half-Life (days) : 7.33e-007 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.5 L/kg wet-wt)

============================= BCF (Bioconcentration Factor): =============================

Log Kow (estimated) : 5.03

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.03

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 2.986 (BCF = 967.5 L/kg wet-wt) ===========================================================

Whole Body Primary Biotransformation Rate Estimate for Fish: (from fragments, see Table) ===========================================================

Type	Num	Fragment Desc.	Coeff.	Value
Frag	8	Ester [-C(=O)-O-C]	-0.7605	-6.0842
Frag	1	Carbon with 4 single bonds & no hydrogens	-0.2984	-0.2984
Frag	2	Aliphatic ether [C-O-C]	-0.0232	-0.0465
Frag	14	Methyl [-CH3]	0.2451	3.4315
Frag	3	-CH2- [linear]	0.0242	0.0726
Frag	6	-CH- [linear]	-0.1912	-1.1474
Frag	9	-CH - [cyclic]	0.0126	0.1008
L Kow	*	Log Kow =  5.03 (KowWin estimate)	0.3073	1.5459
MolWt	*	Molecular Weight Parameter		-2.1718
Const.	*	Equation Constant		-1.5058

Result: LOG Bio Half-Life (days): -6.1347

Result: Bio Half-Life (days): 7.334e-007

Note: normalized to 10 g fish

Biotransformation Rate Constant:

kM (Rate Constant): 25 /day (10 gram fish) **

kM (Rate Constant): 14.06 /day (100 gram fish) **

kM (Rate Constant): 7.906 /day (1 kg fish) **

kM (Rate Constant): 4.446 /day (10 kg fish) **

** Predicted value exceeds theoretical whole body maximum value.

kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish

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

Estimated Log BCF (upper trophic) = 1.096 (BCF = 12.47 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 1.096 (BAF = 12.47 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 1.226 (BCF = 16.82 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 1.227 (BAF = 16.85 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 1.266 (BCF = 18.44 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 1.287 (BAF = 19.36 L/kg wet-wt)

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

Estimated Log BCF (upper trophic) = 3.918 (BCF = 8283 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 5.082 (BAF = 1.208e+005 L/kg wet-wt)

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

The results presented here are from a model run using the single Log Kow value predicted by the WSKOW model, 5.03. Based upon this Log Kow the estimated Log BCF was 2.986 (BCF = 967.5 L/kg wet-wt). This value assumed no biotransformation. With biotransformation, the corrected BCF value becomes 12.47 L/kg wet-wt. This value is for an upper trophic level fish. This substance is a complex UVCB with multiple isomers. Its Log Kow has been experimentally determined to range from 3.4-7. Predictions of the BCF/BAF values using the entire range of experimental Log Kow values have been calculated, but are not shown here. In those model predictions using the wide range of experimental Log Kow values the resulting BCF predicted values based upon a simple regression to Log Kow without biotransformation taken into account vary over four orders of magnitude. However, the predicted BCF and BAF values from the model where biotransformation is taken into account all show very low values across all trophic levels; all are < 30 L/Kg wet weight.