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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species, other
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:
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
[Cl-].C[N+](C)(C)CCO, See also 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). - See attached QPRF for reliability assessment.
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: BCFBAF v3.01
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
Specific details on test material used for the study:
[Cl-].C[N+](C)(C)CCO
Details on sampling:
Not applicable.
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable.
Test organisms (species):
other: Fish, not further specified.
Details on test organisms:
No details available.
Route of exposure:
aqueous
Test type:
other: QSAR prediction
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:
Not applicable.
Details on test conditions:
The Bioconcentration Factor (BCF) of Choline chloride was determined by QSAR with 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).
Nominal and measured concentrations:
Not applicable.
Reference substance (positive control):
not required
Remarks:
Not applicable.
Details on estimation of bioconcentration:
In general, the bioconcentration factor of a substance describes the accumulation potential of a substance dissolved in water by an aquatic organism. BCFBAF v3.01 calculates also the BAF (Bioaccumulation factor) besides the BCF (Bioconcentration factor) of the chemical, which is defined as the steady-state (equilibrium) ratio of the substance concentration in an organism to the concentration in the surrounding medium. However, this value is not taken into account for the risk assessment and is not relevant for a registration under REACH Regulation (EC) 1907/2006.
Key result
Type:
BCF
Value:
3.16 L/kg
Basis:
whole body w.w.
Calculation basis:
other: QSAR prediction
Remarks on result:
other: Regression-based estimate - most relevant.
Type:
BCF
Value:
0.893 L/kg
Basis:
whole body w.w.
Calculation basis:
other: QSAR prediction
Remarks on result:
other: Arnot-Gobas Method
Details on kinetic parameters:
Not applicable.
Metabolites:
Not applicable.
Results with reference substance (positive control):
Not applicable.
Details on results:
Arnot-Gobas Method:
Lower trophic level: BCF = 0.94 L/kg wet-wt
Mid trophic level: BCF = 0.93 L/kg wet-wt
Higher trophic level: BCF = 0.89 L/kg wet-wt
Reported statistics:
Not applicable.

Table 1: Bioconcentration Factor (BCF) of Choline chloride

Parameter

Method

Result

Bioconcentration Factor (BCF)

Regression-based estimate

(Traditional method),

based on WSKOWWINTM

3.16 L/kg wet-wt

Arnot-Gobas method,

based on mechanistic first principles

0.893 L/kg wet-wt

Table 2: Prediction of apparent metabolism half-life in fish of Choline chloride

Parameter

Method

Result

Bioconcentration Factor (BCF)

Arnot-Gobas method, upper trophic

0.89 L/kg wet-wt

Arnot-Gobas method, mid trophic

0.93 L/kg wet-wt

Arnot-Gobas method, lower trophic

0.94 L/kg wet-wt

Validity criteria fulfilled:
yes
Conclusions:
Using the regression-based estimate (traditional method) of the computer program BCFBAF from US-EPA a Bioconcentration Factor (BCF) of 3.16 L/kg wet-wt was calculated for Choline chloride.
Executive summary:

The Bioconcentration Factor (BCF) of Choline chloride was determined the EPIWIN software BCFBAF v3.01 by US-EPA. Furthermore, the whole body primary biotransformation rate estimation for fish was calculated 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. BCFBAF v3.01 calculates also the BAF (Bioaccumulation factor) of the chemical, which is defined as the steady-state (equilibrium) ratio of the substance concentration in an organism to the concentration in the surrounding medium. However, this value is not taken into account for the risk assessment and is not relevant for a registration under REACH Regulation (EC) 1907/2006. Using the regression-based estimate (traditional method) of the computer program BCFBAF from US-EPA a Bioconcentration Factor (BCF) of 3.16 L/kg wet-wt was calculated for Choline chloride. Using the Arnot-Gobas method, which is based on mechanistic first principles, an aquatic BCF of 0.893 L/kg wet-wt is the result.

The whole body primary biotransformation rate estimate for fish results in a half-life of 0.38 days, whereby the bio half-life is normalized to 10 g fish at 15 °C. The rate constant (kM) for 10 g fish is 125/day. This is taken into account to predict the apparent metabolism half-life in fish of Choline chloride. With the Arnot-Gobas method it is possible to differentiate between three trophic levels. For the lower trophic level the BCF results in 0.94 L/kg wet-wt, for a mid trophic level the result is 0.93 L/kg wet-wt and for the higher trophic level 0.89 L/kg wet-wt. As conclusion, a bioaccumulation in aquatic organisms is not expected for Choline chloride.

Description of key information

Calculation with BCFBAF v3.01 (EPIWIN software by US-EPA): 3.16 L/kg wet-wt, bioaccumulation is not expected.

Key value for chemical safety assessment

BCF (aquatic species):
3.16 L/kg ww

Additional information

The Bioconcentration Factor (BCF) of Choline chloride was determined the EPIWIN software BCFBAF v3.01 of US-EPA. Furthermore, the whole body primary biotransformation rate estimation for fish was calculated 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. BCFBAF v3.01 calculates also the BAF (Bioaccumulation factor) of the chemical, which is defined as the steady-state (equilibrium) ratio of the substance concentration in an organism to the concentration in the surrounding medium. However, this value is not taken into account for the risk assessment and is not relevant for a registration under REACH Regulation (EC) 1907/2006.Using the regression-based estimate (traditional method) of the computer program BCFBAF from US-EPA a Bioconcentration Factor (BCF) of 3.16 L/kg wet-wt was calculated for Choline chloride. Using the Arnot-Gobas method, which is based on mechanistic first principles, an aquatic BCF of 0.893 L/kg wet-wt is the result.

The whole body primary biotransformation rate estimate for fish results in a half-life of 0.38 days, whereby the bio half-life is normalized to 10 g fish at 15 °C. The rate constant (kM) for 10 g fish is 125/day. This is taken into account to predict the apparent metabolism half-life in fish of Choline chloride. With the Arnot-Gobas method it is possible to differentiate between three trophic levels. For the lower trophic level the BCF results in 0.94 L/kg wet-wt, for a mid trophic level the result is 0.93 L/kg wet-wt and for the higher trophic level 0.89 L/kg wet-wt. As conclusion, bioaccumulation in aquatic organisms is not expected for Choline chloride.