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EC number: 209-218-2 | CAS number: 561-41-1
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data

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:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by 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:
- no
- Radiolabelling:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Test temperature:
- 25°C
- Reference substance (positive control):
- no
- Key result
- Temp.:
- 25 °C
- Type:
- BCF
- Value:
- 352.7 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: Non bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The bioconcentration factor (BCF) of test chemical was estimated to be 352.7 L/kg whole body w.w (at 25°C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.
- Executive summary:
BCFBAF model (v3.01) of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 352.7 L/kg whole body w.w (at 25°C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : CN(C)c1ccc(C(O)(c3ccc(NC)cc3)c2ccc(N(C)C)cc2)cc1
CHEM :
MOL FOR: C24 H29 N3 O1
MOL WT : 375.52
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.55 (BCF = 353 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.672 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.41 (BAF = 255 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 4.37
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 2.547 (BCF = 352.7 L/kg wet-wt)
Description of key information
BCFBAF model (v3.01) of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 352.7 L/kg whole body w.w (at 25°C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.
Key value for chemical safety assessment
- BCF (aquatic species):
- 352.7 L/kg ww
Additional information
Various predicted data for the target chemical andsupporting weight of evidence studies of its read across chemicalswere reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done using BCFBAF model (v3.01) of Estimation Programs Interface, the bioconcentration factor (BCF) of test chemical was predicted. The bioconcentration factor (BCF) of test chemical was estimated to be 352.7 L/kg whole body w.w (at 25°C).
Another predicted data of test chemical was estimated using Chemspider database. The bioconcentration factor of test chemical was estimated to be 151.20 and 835.24 at pH 5.5 and 7.4, respectively.
The Bioconcentration factor (BCF) for test chemical was predicted in aquatic organisms by Scifinder database at pH 1-10 and temperature 25 °C. The bioconcentration factor (BCF) of test chemical was estimated to be 1, 24.1, 248, 507, 560, 566 and 567 (at 25°C) at pH 1-4, 5, 6, 7, 8, 9 and 10, respectively.
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 was estimated to be 14.3 dimensionless . The predicted BCF result based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database (2019),the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical in aquatic fishes. The bioaccumulation factor (BCF) value was calculated using a logKow of 0.5 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 3 dimensionless.
For the test chemical,bioaccumulation study was conducted on test organism Cyprinus carpio for 8 weeks for evaluating the bioconcentration factor (BCF value) of test chemical (J-CHECK, 2020). The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical was prepared in HCO-40. Test chemical nominal conc. used for the study was 0.2mg/l and 0.02 mg/l, respectively. Analytical method involve therecovery ratio: Test water : 1st concentration area : 99.9 %, 2nd concentration area : 95.4 %, Fish : 89.7 %, - Limit of detection : Test water : 1st concentration area : 7.0 ppb, 2nd concentration area : 0.73 ppb, Fish : 0.04 ppm. Range finding study involve the TLm(48h) ≥ 250 ppm (w/v) on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of test chemical on Cyprinus carpio was determined to be in the range of 25 to 54 L/Kg at a conc. of 0.2 mg/l and 17 to 39 L/Kg at a conc. of 0.02 mg/l, respectively.
On the basis of above results, it can be concluded that the BCF value of test chemical was evaluated to be ranges from 1 to 835.24, respectively,which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.
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