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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species: fish
Data waiving:
exposure considerations
Justification for data waiving:
the study does not need to be conducted because direct and indirect exposure of the aquatic compartment to the substance is unlikely
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2013-01-23
Reliability:
1 (reliable without restriction)
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:
Calculation using BCFBAF Program (v3.01)
GLP compliance:
not specified
Radiolabelling:
not specified
Test organisms (species):
other: fish
Details on test organisms:
calculation (not applicable)
Route of exposure:
other: calculation (not applicable)
Test type:
other: calculation (not applicable)
Water / sediment media type:
not specified
Details on test conditions:
calculation (not applicable)
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: 6.85
Key result
Type:
BCF
Value:
652.3 L/kg
Basis:
other: Estimation using BCFBAF Program (v3.01)
Remarks on result:
other: Estimation using BCFBAF Program (v3.01)
Details on kinetic parameters:
Biotransformation half-life (days): 0.0024 (normalized to 10 g fish at 15°C)
Biotransformation rate (kM, normalized to 10 g fish): 25/day

BCFBAF Program (v3.01) Results:

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

SMILES : CCC(CCCC)C2OCCN2CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CCCC)CC

CHEM  : 1,6-hexanediyl-bis(2-(2-(1-ethylpentyl)-3-oxazolidinyl)ethyl)carbamate

MOL FOR: C32 H62 N4 O6

MOL WT : 598.87

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

Summary Results:

Log BCF (regression-based estimate): 2.81 (BCF = 652 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0024 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.75 (BAF = 5.58 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.85

 

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 = 2.814 (BCF = 652.3 L/kg wet-wt)

Validity criteria fulfilled:
not applicable
Conclusions:
Using BCFBAF Program (v3.01) the BCF value of the test substance was estimated to be 652.3 L/kg wet-wt.
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 652.3 L/kg wet-wt (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

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

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;

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;

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

Study scientifically unjustified.

Key value for chemical safety assessment

Additional information

The performance of a test for bioaccumulation in aquatic species, preferably fish, is scientifically unjustified.

REACH Regulation No. 1907/2006, Annex IX, Sect. 9.3.2, Col. 2, states as follows:

“9.3.2 The study need not be conducted if:

- the substance has a low potential for bioaccumulation (for instance a log Kow <= 3) and/or a low potential to cross biological membranes, or

- direct and indirect exposure of the aquatic environment is unlikely. ”

Direct and indirect exposure of the test item to water is unlikely. It can be assumed that upon contact with water and organic matter, the test item undergoes rapid degradation (hydrolysis) resulting in the formation of respective degradation products. Furthermore, the test item is considered to be inherently biodegradable. Therefore, the test item was considered to have no bioaccumulation potential.