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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSAR R.6
Principles of method if other than guideline:
Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01
GLP compliance:
no
Specific details on test material used for the study:
SMILES: Cc1ccc(cc1)C2=CCC(CC2)C3CCC4(CC3)OCCO4
Test organisms (species):
other: fish
Details on estimation of bioconcentration:
BASIS INFORMATION
- Measured logPow: Measured

BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01 (Epi Suite v4.11)
- Result based on measured log Pow of: 5.70
Key result
Type:
BCF
Value:
2 680 L/kg
Basis:
not specified
Remarks on result:
other: Regression-based BCF according to Meylan et al. (1997/1999).
Remarks:
QSAR predicted value. The substance is within the applicability domain of the model.
Type:
BCF
Value:
6 692 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BAF and steady-state BCF according to Arnot & Gobas (2003): Upper trophic level, incl. biotransformation.
Remarks:
QSAR predicted value. The substance is within the applicability domain of the model.
Type:
BCF
Value:
18 370 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BAF and steady-state BCF according to Arnot & Gobas (2003): Upper trophic level, incl. biotransformation rate of zero.
Remarks:
QSAR predicted value. The substance is within the applicability domain of the model.
Type:
BAF
Value:
62 340 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BAF and steady-state BCF according to Arnot & Gobas (2003): Upper trophic level, incl. biotransformation.
Remarks:
QSAR predicted value. The substance is within the applicability domain of the model.
Type:
BAF
Value:
1 174 000 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BAF and steady-state BCF according to Arnot & Gobas (2003): Upper trophic level, incl. biotransformation rate of zero.
Remarks:
QSAR predicted value. The substance is within the applicability domain of the model.
Details on kinetic parameters:
Biotransformation half-life (days): 1.4353 (normalized to 10 g fish at 15°C)
Biotransformation rate (kM, normalized to 10 g fish): 0.0254 /day

Summary Results:

Log BCF (regression-based estimate): 3.43 (BCF = 2.68e+003 L/kg wet-wt)

Biotransformation Half-Life (days): 27.2 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 4.79 (BAF = 6.23e+004 L/kg wet-wt)

 

Log Kow  (estimated): 7.41

Log Kow (experimental): not available from database

Log Kow used by BCF estimates:  5.70 (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 = 3.428  (BCF = 2678 L/kg wet-wt)

 

Whole Body Primary Biotransformation Rate Estimate for Fish:

TYPE

Num

LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Carbon with 4 single bonds & no hydrogens

-0.2984

-0.2984

Frag

2

Aliphatic ether [C-O-C]

-0.0232

-0.0465

Frag

1

Alkyl substituent on aromatic ring

0.1781

0.1781

Frag

1

Aromatic-CH3

-0.0872

-0.0872

Frag

4

Aromatic-H

0.2664

1.0655

Frag

9

-CH2- [cyclic]

0.0963

0.8663

Frag

2

-CH - [cyclic]

0.0126

0.0252

Frag

1

-C=CH [alkenyl hydrogen]

0.0988

0.0988

Frag

1

-C=CH [alkenyl hydrogen]

0.0000

0.0000

Frag

1

Number of fused acyclic rings

0.6477

0.6477

Frag

1

Benzene

-0.4277

-0.4277

L Kow

*

Log Kow = 5.70 (user-entered)

0.3073

1.7519

MolWt

*

Molecular Weight Parameter

 

-0.8012

Const

*

Equation Constant

 

-1.5371

RESULT

LOG Bio Half-Life (days)

 

 

RESULT

Bio Half-Life (days)

 

 

NOTE

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

 

 

Biotransformation Rate Constant:

kM (Rate Constant): 0.02544 /day (10 gram fish)

kM (Rate Constant): 0.01431 /day (100 gram fish)

kM (Rate Constant): 0.008045 /day (1 kg fish)

kM (Rate Constant): 0.004524 /day (10 kg fish)

 

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

Estimated Log BCF (upper trophic) = 3.826 (BCF = 6692 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 4.795 (BAF = 6.234e+004 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 3.915 (BCF = 8218 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 4.764 (BAF = 5.804e+004 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 3.932 (BCF = 8545 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 4.747 (BAF = 5.586e+004 L/kg wet-wt)

 

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

Estimated Log BCF (upper trophic) = 4.264  (BCF = 1.837e+004 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 6.070  (BAF = 1.174e+006 L/kg wet-wt)

Validity criteria fulfilled:
yes
Conclusions:
Using BCFBAF v3.01 the BCF value of the test item was calculated to be 2680 L/kg. The substance is within the applicability domain of the model.
Executive summary:

The BCF value was calculated using BCFBAF v3.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The BCF value of the test item was calculated to be 2680 L/kg (EPI Suite, 2014).

 

The adequacy of a prediction depends on the following conditions:

  1. a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
  2. b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
  3. c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
  4. d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Description of key information

The BCF value of the test item was calculated to be 2680 L/kg (EPI Suite, 2014) (reference 5.3.1-1).

Key value for chemical safety assessment

BCF (aquatic species):
2 680 L/kg ww

Additional information

The BCF value was calculated using BCFBAF v3.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The BCF value of the test item was calculated to be 2680 L/kg (EPI Suite, 2014).


 


The adequacy of a prediction depends on the following conditions:



  1. a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

  2. b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

  3. c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

  4. d) the (Q)SAR model is relevant for the regulatory purpose.


 


For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.


 


Description of the prediction Model


The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 


 


Assessment of estimation domain


The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.


 


BAF and steady-state BCF according to Arnot & Gobas (2003): Upper trophic level, incl. biotransformation.