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EC number: 204-331-3 | CAS number: 119-53-9
- 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

Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Title:
- No information
- Author:
- Anonymous
- Year:
- 2 010
- Bibliographic source:
- BCFBAF v3.00 (Epiweb 4.0)
Materials and methods
Test guideline
- Guideline:
- other: QSAR
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Benzoin
- EC Number:
- 204-331-3
- EC Name:
- Benzoin
- Cas Number:
- 119-53-9
- Molecular formula:
- C14H12O2
- IUPAC Name:
- 2-hydroxy-1,2-diphenylethanone
Constituent 1
Results and discussion
Main ADME results
- Type:
- other: bio half life (days)
- Results:
- 0.0296 days (normalised to 10 g fish @ 15 deg C)
Any other information on results incl. tables
See also attached Episuite data
BCFBAF Program (v3.00) Results:
==============================
SMILES : O=C(c(cccc1)c1)C(O)c(cccc2)c2
CHEM : Ethanone, 2-hydroxy-1,2-diphenyl-
MOL FOR: C14 H12 O2
MOL WT : 212.25
--------------------------------- BCFBAF v3.00 --------------------------------
Summary Results:
LogBCF(regression-based estimate): 0.23 (BCF= 1.7 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0296 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.76 (BAF = 5.72 L/kg wet-wt)
Log Kow (experimental): 2.13
Log Kow used byBCFestimates: 2.13
Equation Used to MakeBCFestimate:
LogBCF= 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Ketone (aromatic connection) -0.585
Aromatic ring-CH-OH -0.256
Estimated LogBCF= 0.232 (BCF= 1.705 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 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.1801
Frag | 2 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -1.2064
Frag | 1 | Aromatic-CH | -0.4629 | -0.4629
Frag | 10 | Aromatic-H | 0.2664 | 2.6638
Frag | 2 | Benzene | -0.4277 | -0.8555
L Kow| * | Log Kow = 2.13 (experimental ) | 0.3073 | 0.6546
MolWt| * | Molecular Weight Parameter | | -0.5443
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.5293
RESULT | Bio Half-Life (days) | | 0.02956
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 23.45 /day (10 gram fish)
kM (Rate Constant): 13.19 /day (100 gram fish)
kM (Rate Constant): 7.416 /day (1 kg fish)
kM (Rate Constant): 4.17 /day (10 kg fish)
Arnot-GobasBCF& BAF Methods (including biotransformation rate estimates):
Estimated LogBCF(upper trophic) = 0.758 (BCF= 5.724 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.758 (BAF = 5.724 L/kg wet-wt)
Estimated LogBCF(mid trophic) = 0.758 (BCF= 5.729 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.758 (BAF = 5.729 L/kg wet-wt)
Estimated LogBCF(lower trophic) = 0.748 (BCF= 5.594 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.748 (BAF = 5.595 L/kg wet-wt)
Arnot-GobasBCF& BAF Methods (assuming a biotransformation rate of zero):
Estimated LogBCF(upper trophic) = 1.185 (BCF= 15.32 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.197 (BAF = 15.75 L/kg wet-wt)
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information): no bioaccumulation potential based on study results
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