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Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
November 20, 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see Remarks
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 material. 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
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR estimation - calculated value based on chemical structure Based on a well recognized and accepted QSAR methodology. Standard EPIWIN program for estimating BCF and log BCF. Arnot/Gobas method and assumes an upper trophic level fish of 10 g.
GLP compliance:
no
Radiolabelling:
no
Test organisms (species):
not specified
Details on test organisms:
Fish, unspecified species
Route of exposure:
aqueous
Test type:
not specified
Key result
Type:
BCF
Value:
334 L/kg
Basis:
other: QSAR calculation

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(OCCOCCOCCOCCOC(=O)C(CCCC)CC)C(CCCC)CC

CHEM   : Hexanoic acid, 2-ethyl-, oxybis(2,1-ethanediyloxy-2,1-ethanediyl) est

        er

MOL FOR: C24 H46 O7

MOL WT : 446.63

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

Summary Results:

 Log BCF (regression-based estimate):  2.54  (BCF = 344 L/kg wet-wt)

 Biotransformation Half-Life (days) :  0.0602  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  1.24  (BAF = 17.2 L/kg wet-wt)

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  6.43 (user entered)

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

     Correction(s):                    Value

      Alkyl chains (8+ -CH2- groups)  -1.374

  Estimated Log BCF =  2.536  (BCF = 343.7 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION |  COEFF  |  VALUE  

------+-----+--------------------------------------------+---------+---------

Frag |  2  |  Linear C4 terminal chain  [CCC-CH3]       |  0.0341 |  0.0682

Frag |  2  |  Ester   [-C(=O)-O-C]                      | -0.7605 | -1.5211

Frag |  2  |  Aliphatic ether  [C-O-C]                  | -0.0232 | -0.0465

Frag |  4  |  Methyl  [-CH3]                            |  0.2451 |  0.9804

Frag | 16  |  -CH2-  [linear]                           |  0.0242 |  0.3870

Frag |  2  |  -CH-   [linear]                           | -0.1912 | -0.3825

L Kow|  *  |  Log Kow =   6.43 (user-entered   )        |  0.3073 |  1.9766

MolWt|  *  |  Molecular Weight Parameter                |         | -1.1453

Const|  *  |  Equation Constant                         |         | -1.5371

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

  RESULT   |        LOG Bio Half-Life (days)            |         | -1.2201

  RESULT   |            Bio Half-Life (days)            |         | 0.06025

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

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

Biotransformation Rate Constant:

kM (Rate Constant):  11.51 /day (10 gram fish)

kM (Rate Constant):  6.47 /day (100 gram fish)

kM (Rate Constant):  3.638 /day (1 kg fish)

kM (Rate Constant):  2.046 /day (10 kg fish)

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

  Estimated Log BCF (upper trophic) =  1.235  (BCF = 17.19 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  1.236  (BAF = 17.2 L/kg wet-wt)

  Estimated Log BCF (mid trophic)   =  1.368  (BCF = 23.33 L/kg wet-wt)

  Estimated Log BAF (mid trophic)   =  1.409  (BAF = 25.65 L/kg wet-wt)

  Estimated Log BCF (lower trophic) =  1.409  (BCF = 25.63 L/kg wet-wt)

  Estimated Log BAF (lower trophic) =  1.849  (BAF = 70.69 L/kg wet-wt)

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

  Estimated Log BCF (upper trophic) =  4.287  (BCF = 1.937e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  6.796  (BAF = 6.246e+006 L/kg wet-wt)

Validity criteria fulfilled:
yes
Conclusions:
The test material is expected to have a low potential for bioaccumulation in aquatic species.

Description of key information

The QSAR model of Arnot and Gobas (2003) was used to calculate BCF/BAF values based on the calculated LogKow value for the subject material.

Key value for chemical safety assessment

BCF (aquatic species):
334 L/kg ww

Additional information