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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:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.10 (US EPA, 2010)

2. MODEL (incl. version number)
BCFBAF v3.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(C1=CC=CC=C1)OCCOCCOC(C2=CC=CC=C2)=O
See also section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the bioconcentration factor (BCF) for the uncharged molecule at 25 °C as required information point under Regulation (EC) No 1907/2006 [REACH], Annex IX, 9.3.2 Bioaccumulation in aquatic species, preferably fish (see also attached QMRF).
- See attached QPRF for reliability assessment.

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:
Calculation with the help of the computer program from US-EPA (EPIWIN software BCFBAF v3.00). See also attached QMRF/QPRF
GLP compliance:
no
Remarks:
not applicable (QSAR calculation)

Test material

Reference
Name:
Unnamed
Type:
Constituent

Test organisms

Test organisms (species):
other: Fish, species not specified

Study design

Route of exposure:
aqueous
Test type:
other: QSAR calculation
Water / sediment media type:
natural water: freshwater

Results and discussion

Bioaccumulation factoropen allclose all
Type:
BCF
Value:
60 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: regression-based using log Kow = 3.2
Type:
BCF
Value:
8.699 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Arnot-Gobas lower trophic
Type:
BCF
Value:
8.091 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Arnot-Gobas mid trophic
Type:
BCF
Value:
6.294 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Arnot-Gobas upper trophic
Type:
BAF
Value:
8.704 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Arnot-Gobas lower trophic
Type:
BAF
Value:
8.091 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: Arnot-Gobas mid trophic
Type:
BAF
Value:
6.294 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): 3.20
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(OCCOCCOC(=O)c(cccc1)c1)c(cccc2)c2
CHEM : Ethanol, 2,2 -oxybis-, dibenzoate
MOL FOR: C18 H18 O5
MOL WT : 314.34
--------------------------------- BCFBAF v3.00 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.78 (BCF = 60 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.00623 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.80 (BAF = 6.29 L/kg wet-wt)

Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.20 (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 = 1.778 (BCF = 60.03 L/kg wet-wt)

===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+----------------------------------------------+--------+---------
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 | 4 | -CH2- [linear] | 0.0242 | 0.0967
Frag | 2 | Benzene | -0.4277 | -0.8555
L Kow | * | Log Kow = 3.20 (user-entered ) | 0.3073 | 0.9835
MolW | * | Molecular Weight Parameter | | -0.8061
Const | * | Equation Constant | | -1.5058
========================================+======+==========
RESULT | LOG Bio Half-Life (days) | | -2.2053
RESULT | Bio Half-Life (days) | | 0.006233
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) = 0.799 (BCF = 6.294 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.799 (BAF = 6.294 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.908 (BCF = 8.091 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.908 (BAF = 8.091 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.939 (BCF = 8.699 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.940 (BAF = 8.704 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.229 (BCF = 169.5 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.313 (BAF = 205.6 L/kg wet-wt)

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
BCF = 60 L/kg wet wgt
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 3.2 provided an estimated log BCF of 1.78 (BCF = 60 L/kg wet-weight). The Arnot-Gobas method provided estimated log BCFs of 0.939 to 0.799 (BCFs = 8.699 to 6.294 L/kg) and estimated log BAFs were 0.94 to 0.977 (BAFs = 8.704 to 6.294) from lower to upper trophic levels respectively.