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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
Study period:
April 2017
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
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
BCFBAF v3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the bioconcentration factor (BCF) for the uncharged molecule at 25 °C as required information point under Regulation (EC) No 1907/2006 [REACH], Annex IX, 9.3.2 Bioaccumulation in aquatic species, preferably fish (see also attached QMRF).
- See attached QPRF for reliability assessment.
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
Estimation of BCF, BAF and biotransformation rate using EPIWIN (BCFBAF v3.01) based on measured log Pow of 0.64.
GLP compliance:
no
Remarks:
not applicable
Specific details on test material used for the study:
CCCCNCCO
Details on sampling:
Not applicable.
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable.
Test organisms (species):
other: fish (Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01), based on measured log Pow of 0.64)
Details on test organisms:
No further details on test organisms are available.
Route of exposure:
other: estimated value
Test type:
other: Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01), based on measured Log Pow of 0.64.
Water / sediment media type:
natural water: freshwater
Hardness:
No details available.
Test temperature:
No details available.
pH:
No details available.
Dissolved oxygen:
No details available.
TOC:
No details available.
Salinity:
No details available.
Details on test conditions:
No details available.
Nominal and measured concentrations:
Not relevant for QSAR
Details on estimation of bioconcentration:
BASIS INFORMATION
- Measured/calculated logPow: measured

BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01 (EPI Suite v4.11)
- Result based on measured log Pow of: 0.64 (BASF, 1993)
Type:
BCF
Value:
3.162 L/kg
Basis:
whole body w.w.
Calculation basis:
other: QSAR
Remarks on result:
other: Regression-based estimate method.
Type:
BCF
Value:
1.12 L/kg
Basis:
whole body w.w.
Calculation basis:
other: QSAR
Remarks on result:
other: Arnot-Gobas method (upper trophic level)
Details on kinetic parameters:
Biotransformation half-life (days): 0.1272
Biotransformation rate (kM, normalised to 10 g fish at 15 °C): 5.45 /day
The substance is not within the applicability domain of the BCFBAF submodel: Biotransformation rate in fish (kM; Arnot et al., 2008a/b).
Metabolites:
Not applicable.
Results with reference substance (positive control):
Not applicable.
Reported statistics:
Not applicable.

Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01), based on measured Log Pow of 0.64. Result: BCF = 3.162 L/kg wet weight.

QPRF report has been created for one prediction: Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt) because summary of all other BCFBAF prediction results is presented in QPRF report. The test chemical was assigned as "FALLS within applicability domain" for each prediction.

Validity criteria fulfilled:
yes
Conclusions:
Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01), based on measured log Pow of 0.64.
Result: BCF = 3.162 L/kg wet weight
Executive summary:

The Bioconcentration Factor (BCF) of butylaminoethanol was determined by calculation. This calculation was performed by the computer program from US-EPA (EPIWIN software BCFBAF v3.01). Furthermore, the whole body primary biotransformation rate estimation for fish was calculated by the same program with the notation that the bio half-life is normalized to 10 g fish at 15 °C. With this result it is possible to predict the apparent metabolism half-life in fish for three different trophic levels (lower, mid and upper). In general, the bioconcentration factor of a substance describes the accumulation potential of a substance dissolved in water by an aquatic organism.

Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01), based on measured log Pow of 0.64.

Result: BCF = 3.162 L/kg wet weight

Description of key information

Calculation with BCFBAFWIN v3.00 (EPIWIN software by US-EPA), Bioconcentration Factor (BCF): 3.162 (regression-based estimate)

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

The Bioconcentration Factor (BCF) of butyethanolamine was determined by calculation. This calculation was performed by the computer program from US-EPA (EPIWIN software BCFBAF v3.01). Furthermore, the whole body primary biotransformation rate estimation for fish was calculated by the same program with the notation that the bio half-life is normalized to 10 g fish at 15 °C. With this result it is possible to predict the apparent metabolism half-life in fish for three different trophic levels (lower, mid and upper). In general, the bioconcentration factor of a substance describes the accumulation potential of a substance dissolved in water by an aquatic organism.

Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01), based on measured log Pow of 0.64.

Result: BCF = 3.162 L/kg wet weight