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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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

Constituent 1
Chemical structure
Reference substance name:
Oxydipropyl dibenzoate
EC Number:
248-258-5
EC Name:
Oxydipropyl dibenzoate
Cas Number:
27138-31-4
Molecular formula:
C20H22O5
IUPAC Name:
oxydipropyl dibenzoate

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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