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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE

EPI-Suite 4.11

2. MODEL (incl. version number)

BCFBAF 3.01, Included in EPI-Suite 4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

CAS: 628-68-2
SMILES : O=C(OCCOCCOC(=O)C)C
CHEM : Ethanol, 2,2'-oxybis-, diacetate
MOL FOR: C8 H14 O5
MOL WT : 190.20

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

Available in the BCFBAF Helpfile, in section 7.1-7.3.

5. APPLICABILITY DOMAIN

- Descriptor domain: Available in the BCFBAF Help, in section 7.1-7.4.
- Structural and mechanistic domains: Available in the BCFBAF Help, in section 7.4.
- The estimation method is based on the KOWWIN-result.

6. ADEQUACY OF THE RESULT

For the scope of the registration as an intermediate it is not required to make a new study on this endpoint. Together with data from
other sources (Log Kow) and with data for similar substances the results of the method are valid and can be used for the classification and labelling
(eco-tox-section) and for risk assessment.

Data source

Reference
Title:
EPI-SUITE 4.11: BCFBAF 3.01
Year:
2012
Bibliographic source:
BCFBAF 3.01, Include in EPI-Suite 4.11

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6, 2008
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Oxydiethylene di(acetate)
EC Number:
211-049-4
EC Name:
Oxydiethylene di(acetate)
Cas Number:
628-68-2
Molecular formula:
C8H14O5
IUPAC Name:
2-(2-acetyloxyethoxy)ethyl acetate
Test material form:
liquid
Details on test material:
CAS: 628-68-2
SMILES: O=C(OCCOCCOC(=O)C)C

Results and discussion

Bioaccumulation factoropen allclose all
Type:
BCF
Value:
3.162 L/kg
Basis:
whole body w.w.
Type:
BAF
Value:
1.039 L/kg
Basis:
whole body w.w.

Any other information on results incl. tables

BCFBAF Program (v3.01) Results:

==============================

SMILES : O=C(OCCOCCOC(=O)C)C

CHEM  : Ethanol, 2,2'-oxybis-, diacetate

MOL FOR: C8 H14 O5

MOL WT : 190.20

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

Summary Results:

 Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.00114 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): -0.04 (BAF = 0.919 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.13

 

Equation Used to Make BCF estimate:

  Log BCF = 0.50

 

     Correction(s):                   Value

      Correction Factors Not Used for Log Kow < 1

 

  Estimated Log BCF = 0.500 (BCF = 3.162 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 | Methyl [-CH3]                           | 0.2451 | 0.4902

 Frag | 4 | -CH2- [linear]                          | 0.0242 | 0.0967

 L Kow| * | Log Kow =  0.13 (KowWin estimate)       | 0.3073 | 0.0401

 MolWt| * | Molecular Weight Parameter               |        | -0.4877

 Const| * | Equation Constant                        |        | -1.5371

============+============================================+=========+=========

  RESULT  |       LOG Bio Half-Life (days)           |        | -2.9421

  RESULT  |           Bio Half-Life (days)           |        |0.001143

  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |

============+============================================+=========+=========

 

Biotransformation Rate Constant:

 kM (Rate Constant): 125 /day (10 gram fish) **

 kM (Rate Constant): 70.29 /day (100 gram fish) **

 kM (Rate Constant): 39.53 /day (1 kg fish) **

 kM (Rate Constant): 22.23 /day (10 kg fish) **

 

** Predicted value exceeds theoretical whole body maximum value.

   kM (Rate Constant) of 125 /day is recommended/applied for 10 g fish

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

  Estimated Log BCF (upper trophic) = -0.037 (BCF = 0.9189 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = -0.037 (BAF = 0.9189 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = -0.017 (BCF = 0.9611 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = -0.017 (BAF = 0.9611 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = -0.013 (BCF = 0.9703 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = -0.013 (BAF = 0.9703 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 0.016 (BCF = 1.037 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.017 (BAF = 1.039 L/kg wet-wt)

Applicant's summary and conclusion

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