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EC number: 226-024-3 | CAS number: 5223-06-3
- 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
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: software application
- Title:
- US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; BCFBAF™ Version 3.01
- Author:
- U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
- Year:
- 2 012
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuite.htm
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6 , May 2008
- Principles of method if other than guideline:
- The estimation for the Bioconcentration factor of the test material was performed with US-EPA software EPWIN/BCFBAF v3.01. The BCFBAF program estimates BCF of an organic compound using the compound's log octanol-water partition coefficient (Kow). Two different models are used: Regression-based estimate (Traditional method) and Arnot-Gobas method, which is based on the mechanistic first principles.
BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003). - GLP compliance:
- no
- Remarks:
- (not applicable)
Test material
- Reference substance name:
- 5-ethylpyridine-2-ethanol
- EC Number:
- 226-024-3
- EC Name:
- 5-ethylpyridine-2-ethanol
- Cas Number:
- 5223-06-3
- Molecular formula:
- C9H13NO
- IUPAC Name:
- 2-(5-ethylpyridin-2-yl)ethan-1-ol
- Test material form:
- not specified
- Details on test material:
- - Name of test material (as cited in study report) : 2-(5-ethylpyridin-2-yl)ethanol ; EPE
- SMILES : n1c(CCO)ccc(CC)c1
Constituent 1
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
Not applicable
Sampling and analysis
- Details on sampling:
- Not applicable
Test solutions
- Details on preparation of test solutions, spiked fish food or sediment:
- Not applicable
Test organisms
- Test organisms (species):
- other: Fish, not further specified.
- Details on test organisms:
- No further details on test organisms are available
Study design
- Route of exposure:
- other: estimated value
- Test type:
- other: QSAR
- Water / sediment media type:
- natural water: freshwater
Test conditions
- 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:
- No details available
- Reference substance (positive control):
- not required
- Remarks:
- (not applicable)
- Details on estimation of bioconcentration:
- The estimation for the Bioconcentration factor of the test material was performed with US-EPA software EPWIN/BCFBAF v3.01. The BCFBAF program estimates BCF of an organic compound using the compound's log octanol-water partition coefficient (Kow). BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003)
Results and discussion
Bioaccumulation factor
- Type:
- BCF
- Value:
- 2.218 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Regression-based estimate
- Details on kinetic parameters:
- Not applicable
- Metabolites:
- Not applicable
- Results with reference substance (positive control):
- Not applicable
- Reported statistics:
- Not applicable
Any other information on results incl. tables
SMILES : n1c(CCO)ccc(CC)c1
CHEM : 2-(5-ethylpyridin-2-yl)ethanol ; EPE
MOL FOR: C9 H13 N1 O1
MOL WT : 151.21
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.35 (BCF = 2.22 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0199 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.30 (BAF = 1.97 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 1.42
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 1.42
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Aromatic ring-CH-OH -0.256
Estimated Log BCF = 0.346 (BCF = 2.218 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616
Frag | 1 | Pyridine ring | -0.9021 | -0.9021
Frag | 2 | Alkyl substituent on aromatic ring | 0.1781 | 0.3561
Frag | 2 | Aromatic-CH2 | -0.3365 | -0.6730
Frag | 3 | Aromatic-H | 0.2664 | 0.7991
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451
Frag | 1 | -CH2- [linear] | 0.0242 | 0.0242
L Kow| * | Log Kow = 1.42 (KowWin estimate) | 0.3073 | 0.4354
MolWt| * | Molecular Weight Parameter | | -0.3878
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.7016
RESULT | Bio Half-Life (days) | | 0.01988
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 34.87 /day (10 gram fish)
kM (Rate Constant): 19.61 /day (100 gram fish)
kM (Rate Constant): 11.03 /day (1 kg fish)
kM (Rate Constant): 6.201 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.295 (BCF = 1.973 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.295 (BAF = 1.973 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.292 (BCF = 1.959 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.292 (BAF = 1.959 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.284 (BCF = 1.925 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.284 (BAF = 1.925 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.566 (BCF = 3.684 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.572 (BAF = 3.728 L/kg wet-wt)
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Remarks:
- (Scientifically accepted calculation method)
- Conclusions:
- The study report describes a scientifically accepted calculation method for the Bioconcentration factor estimation using the US-EPA software BCFBAF v3.01. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The prediction for the bioconcentration factor (BCF) of the test substance was determined by the computer program BCFBAF v3.01 (EPIWIN software) by US-EPA . Furthermore the whole body primary biotransformation rate estimation for fish was calculated with the notation that the bio half-life normalized to 10 g fish at 15 °C. 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) a BCF of 2.218 L/kg wet-wt was calculated. Using the Arnot-Gobas method, which is based on the mechanistic first principles, the BCF results in a value of 1.973 L/kg wet-wt. The whole body primary biotransformation rate estimate for fish gives a half-life of 0.01988 days, whereby the rate constant (kM) for 10 g fish is designated as 34.87/day. This is taken into account to predict the apparent metabolism half-life in fish for the substance. For the lower trophic level a BCF of 1.925 L/kg wet-wt is calculated, whereas for the mid trophic level the BCF will result in 1.959 L/kg wet-wt and the higher trophic level gives a value of 1.973 L/kg wet-wt.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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