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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:
November 2014, Revision April and July 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
Remarks:
Scientifically accepted calculation method. The substance is entirely within the applicability domain (AD) of the submodel according to Meylan et al. (1997/1999), but the calculation methods according to Arnot & Gobas (2003) and Arnot et al. (2008) may be less accurate, due to the substance's property to appreciably ionize at physiological pH.
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.
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 1.265.
GLP compliance:
no
Radiolabelling:
no
Details on sampling:
Not relevant for QSAR
Vehicle:
no
Details on preparation of test solutions, spiked fish food or sediment:
Not relevant for QSAR
Test organisms (species):
other: fish (Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01), based on measured log Pow of 1.265)
Details on test organisms:
Not specified in QSAR tool
Route of exposure:
aqueous
Test type:
other: Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01), based on measured Log Pow of 1.265.
Water / sediment media type:
natural water: freshwater
Hardness:
Not relevant for QSAR
Test temperature:
Not relevant for QSAR
pH:
Not relevant for QSAR
Dissolved oxygen:
Not relevant for QSAR
TOC:
Not relevant for QSAR
Salinity:
Not relevant for QSAR
Details on test conditions:
Not relevant for QSAR
Nominal and measured concentrations:
Not relevant for QSAR
Reference substance (positive control):
not required
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: 1.265 (Johannes, 2013)
Key result
Type:
BCF
Value:
3.198 L/kg
Basis:
not specified
Calculation basis:
other: QSAR
Remarks on result:
other: The substance is within the applicability domain of the BCFBAF submodel: Bioconcentration factor (BCF; Meylan et al., 1997/1999).
Type:
BAF
Value:
1.963 L/kg
Basis:
not specified
Remarks on result:
other: Upper trophic, incl. biotransformation estimates; The substance is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF (Arnot & Gobas, 2003).
Details on kinetic parameters:
Biotransformation half-life (days): 0.03439
Biotransformation rate (kM, normalised to 10 g fish at 15 °C): 20.15 /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 relevant for QSAR
Results with reference substance (positive control):
Not applicable

Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01), based on measured Log Pow of 1.265. Result: BCF = 3.198 L/kg wet weight

QPRF report has been created for one prediction: Log BCF (regression-based estimate): 0.50 (BCF = 3.198 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:
not applicable
Remarks:
Not relevant for QSAR
Conclusions:
Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01), based on measured log Pow of 1.265.
Result: BCF = 3.198 L/kg wet weight
Executive summary:

The Bioconcentration Factor (BCF) of N-Butylpyrrolidone 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 1.265.

Result: BCF = 3.198 L/kg wet weight

Description of key information

The Bioconcentration Factor (BCF) of N-Butylpyrrolidone was determined by calculation. This calculation was performed by the computer program of 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 1.265.

Result: BCF = 3.198 L/kg ww

Key value for chemical safety assessment

BCF (aquatic species):
3.198 L/kg ww

Additional information