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EC number: 229-227-5 | CAS number: 6441-82-3
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Estimated data generated using the EPI Suite program developed by the USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Prediction done using BCFBAF (v3.01) model
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride
- Common name: Astrazonrot 6B
- Molecular formula: C24H30ClN2Cl
- Molecular weight: 417.421 g/mol
- Smiles notation: C1(=[N+](c2ccccc2C1(C)C)C)\C=C/c1c(cc(N(CCCl)CC)cc1)C.[ClH-]
- InChl: 1S/C24H30ClN2.ClH/c1-6-27(16-15-25)20-13-11-19(18(2)17-20)12-14-23-24(3,4)21-9-7-8-10-22(21)26(23)5;/h7-14,17H,6,15-16H2,1-5H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Solid - Radiolabelling:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Justification for method:
- other: No data available
- Test type:
- not specified
- Water / sediment media type:
- natural water: freshwater
- Test temperature:
- 25 deg.C
- Nominal and measured concentrations:
- Estimated data
- Reference substance (positive control):
- not specified
- Key result
- Temp.:
- 25 °C
- Type:
- BCF
- Value:
- 3.162 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: Non-bioaccumulative
- Details on kinetic parameters:
- No data available
- Metabolites:
- No data available
- Results with reference substance (positive control):
- No data available
- Details on results:
- No data available
- Reported statistics:
- No data available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The bioconcentration factor (BCF) of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride is expected to not bioaccumulate in the food chain.
- Executive summary:
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]- 1,3,3-trimethyl-3H-indolium chloride (CAS No. 6441 -82 -3). The bioconcentration factor (BCF) of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride is expected to not bioaccumulate in the food chain.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : CLCCN(c(cc(C)c1C=CC(=N(CL)(c2cc3)C)C(c2cc3)(C)C)cc1)CC
CHEM : 3H-Indolium, 2-[2-[4-[(2-chloroethyl)ethylamino]-2-methylphenyl]ethen
yl]-1,3,3-trimethyl-, chloride
MOL FOR: C24 H30 CL2 N2
MOL WT : 417.43
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.19 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.68 (BAF = 47.5 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.67
Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow dependent)
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
Description of key information
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]- 1,3,3-trimethyl-3H-indolium chloride (CAS No. 6441 -82 -3). The bioconcentration factor (BCF) of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride is expected to not bioaccumulate in the food chain.
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.162 L/kg ww
Additional information
Various predicted data for the target compound 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]- 1,3,3-trimethyl-3H-indolium chloride (CAS No. 6441 -82 -3) study has been reviewed for the bioaccumulation end point which are summarized as below:
In the first predicted study from BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]- 1,3,3-trimethyl-3H-indolium chloride (CAS No. 6441 -82 -3). The bioconcentration factor (BCF) of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl] vinyl]-1,3,3-trimethyl-3H-indolium chloride was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride is expected to not bioaccumulate in the food chain.
Similarly another supporting study from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the bioaccumulation i.e BCF for test substance 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride was estimated to be 636 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride is non-bioaccumulative in nature.
On the basis of available information, the test 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride can be considered to be nonbioaccumulative in nature.
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