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Diss Factsheets
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EC number: 421-920-2 | CAS number: 154862-43-8
- 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 in aquatic species: fish
- Type of information:
- (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:
- Modelled data using BCFBAF v. 3.01.
Data source
Reference
- Reference Type:
- grey literature
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Version / remarks:
- Modelled data.
- Principles of method if other than guideline:
- Modelled results using EPA BCFBAF v. 3.01 model.
- GLP compliance:
- no
Test material
- Reference substance name:
- -
- EC Number:
- 421-920-2
- EC Name:
- -
- Cas Number:
- 154862-43-8
- Molecular formula:
- C53-H58-O6-P2
- IUPAC Name:
- 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
Constituent 1
- Radiolabelling:
- no
Sampling and analysis
- Details on sampling:
- Calculated data.
Test solutions
- Vehicle:
- no
- Details on preparation of test solutions, spiked fish food or sediment:
- Calculated data.
Test organisms
- Test organisms (species):
- not specified
- Details on test organisms:
- Modelled results based on EpiSuite 4, BCFBAF 3.01.
Study design
- Route of exposure:
- other: modelled data
- Justification for method:
- other: modelled data
- Test type:
- other: modelled data
- Water / sediment media type:
- other: modelled data
Test conditions
- Hardness:
- Not specified.
- Test temperature:
- Not specified.
- pH:
- Not specified.
- Dissolved oxygen:
- Not specified.
- TOC:
- Not specified.
- Salinity:
- Not specified.
- Conductivity:
- Not specified.
- Reference substance (positive control):
- no
Results and discussion
Bioaccumulation factor
- Temp.:
- 25 °C
- pH:
- 7
- Type:
- BCF
- Value:
- 6.94 L/kg
- Basis:
- other: modelled data
- Calculation basis:
- steady state
- Remarks on result:
- not measured/tested
Any other information on results incl. tables
BCFBAF Program (v3.01) Results:
==============================
SMILES : O4P(Oc1ccc(cc1C(c2ccccc2)(C)C)C(c3ccccc3)(C)C)OCC5(C4)COP(OC5)Oc6ccc(
cc6C(c7ccccc7)(C)C)C(c8ccccc8)(C)C
CHEM : Doverphos S-9228
MOL FOR: C53 H58 O6 P2
MOL WT : 853.00
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.84 (BCF = 6.94 L/kg wet-wt)
Biotransformation Half-Life (days) : 8.59e+003 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.92 (BAF = 82.3 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 13.70
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 0.841 (BCF = 6.937 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 5 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.4921
Frag | 4 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -2.4128
Frag | 26 | Aromatic-H | 0.2664 | 6.9258
Frag | 8 | Methyl [-CH3] | 0.2451 | 1.9608
Frag | 4 | -CH2- [cyclic] | 0.0963 | 0.3850
Frag | 1 | Number of fused acyclic rings | 0.6477 | 0.6477
Frag | 6 | Benzene | -0.4277 | -2.5664
L Kow| * | Log Kow = 13.70 (KowWin estimate) | 0.3073 | 4.2105
MolWt| * | Molecular Weight Parameter | | -2.1874
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 3.9341
RESULT | Bio Half-Life (days) | | 8591
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 8.068e-005 /day (10 gram fish)
kM (Rate Constant): 4.537e-005 /day (100 gram fish)
kM (Rate Constant): 2.551e-005 /day (1 kg fish)
kM (Rate Constant): 1.435e-005 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.041 (BCF = 0.9092 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.915 (BAF = 82.29 L/kg wet-wt)
Estimated Log BCF (mid trophic) = -0.019 (BCF = 0.9561 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.557 (BAF = 36.09 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.014 (BCF = 0.9682 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.283 (BAF = 19.2 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = -0.041 (BCF = 0.91 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.941 (BAF = 87.29 L/kg wet-wt)
Applicant's summary and conclusion
- Conclusions:
- Based on regression-based estimate from the BCFBAF version 3.01 model, the is BCF = 6.94 L/kg wet-wt.
- Executive summary:
Based on regression-based estimate from the BCFBAF version 3.01 model, the is BCF = 6.94 L/kg wet-wt.
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