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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:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: (Q)SAR method with established scientific validity.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report Date:
2010

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
See attached QMRF/QPRF
GLP compliance:
no
Remarks:
not applicable

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Bioaccumulation factoropen allclose all
Type:
BCF
Value:
173.9 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Regression-based using log Kow= 3.9
Type:
BCF
Value:
9.638 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Arnot-Gobas lower trophic
Type:
BCF
Value:
8.851 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Arnot-Gobas mid trophic
Type:
BCF
Value:
6.702 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Arnot-Gobas upper trophic
Type:
BAF
Value:
9.662 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Arnot-Gobas lower trophic
Type:
BAF
Value:
8.851 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Arnot-Gobas mid trophic
Type:
BAF
Value:
6.702 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Arnot-Gobas upper trophic
Details on results:
Physical Property Inputs:
Log Kow (octanol-water): 3.90
Boiling Point (deg C) : model default
Melting Point (deg C) : model default
Vapor Pressure (mm Hg) : model default
Water Solubility (mg/L): model default
Henry LC (atm-m3/mole) : model default

BCFBAF Program (v3.00) Results:
==============================
SMILES : O=C(c1ccccc1)OCC(OC(COC(=O)c2ccccc2)C)C
CHEM : Propanol, oxybis-, dibenzoate
MOL FOR: C20 H22 O5
MOL WT : 342.39
--------------------------------- BCFBAF v3.00 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.24 (BCF = 174 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.00994 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.83 (BAF = 6.7 L/kg wet-wt)

Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.90 (user entered)

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 = 2.240 (BCF = 173.9 L/kg wet-wt)

===========================================================
------+-----+----------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+----------------------------------------------+---------+---------
Frag | 2 | Ester [-C(=O)-O-C] | -0.7605 | -1.5211
Frag | 1 | Aliphatic ether [C-O-C] | -0.0232 | -0.0232
Frag | 2 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -1.2064
Frag | 10 | Aromatic-H | 0.2664 | 2.6638
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 2 | -CH2- [linear] | 0.0242 | 0.0484
Frag | 2 | -CH- [linear] | -0.1912 | -0.3825
Frag | 2 | Benzene | -0.4277 | -0.8555
L Kow | * | Log Kow = 3.90 (user-entered ) | 0.3073 | 1.1986
MolWt | * | Molecular Weight Parameter | | -0.8780
Const | * | Equation Constant | | -1.5058
========+===============================+======+=========
RESULT | LOG Bio Half-Life (days) | | -2.0027
RESULT | Bio Half-Life (days) | |0.009938
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 50 /day (10 gram fish) **
kM (Rate Constant): 28.12 /day (100 gram fish) **
kM (Rate Constant): 15.81 /day (1 kg fish) **
kM (Rate Constant): 8.891 /day (10 kg fish) **

** Predicted value exceeds theoretical whole body maximum value.
kM (Rate Constant) of 50 /day is recommended/applied for 10 g fish
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.826 (BCF = 6.702 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.826 (BAF = 6.702 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.947 (BCF = 8.851 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.947 (BAF = 8.851 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.984 (BCF = 9.638 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.985 (BAF = 9.662 L/kg wet-wt)

Applicant's summary and conclusion

Executive summary:

Bioconcentration/bioaccumulation was estimated using QSAR estimation software (EPISUITE v4.0 BCFBAF v3.00), in accordance with REACH Annex XI. BCF values estimated by the regression method using a log Kow of 3.9 provided an estimated log BCF of 2.24 (BCF = 174 L/kg wet-weight). The Arnot-Gobas method provided estimated log BCFs of 0.984 to 0.826 (BCFs = 9.638 to 6.702L/kg) and estimated log BAFs were 0.985to 0.826 (BAFs = 9.662 to 6.702) from lower to upper trophic levels respectively.

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