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Diss Factsheets
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EC number: 948-027-5 | CAS number: -
- 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: fish
- Type of information:
- (Q)SAR
- Remarks:
- QSAR BCFBAF v3.01
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Modeling report of BCFBAF v3.01, a model contained within EPI-Suite version 4.11, a reliable QSAR model.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Parameter estimation by QSAR, using BCFBAF v3.01, a model within EPI Suite version 4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox.
- GLP compliance:
- no
- Remarks:
- Not applicable.
- Key result
- Type:
- BCF
- Value:
- 65.74 L/kg
- Basis:
- other:
- Remarks:
- BCFBAF v3.01 prediction
- Calculation basis:
- other: (Q)SAR prediction
- Remarks on result:
- other:
- Remarks:
- Bioconcentration Factor based on QSAR/QSPR prediction
- Validity criteria fulfilled:
- yes
- Remarks:
- Validated QSAR, part of the OECD (Q)SAR Toolbox
- Conclusions:
- The estimated log BCF for the substance was 1.82 (estimated BCF = 65.7 L/kg wet weight).
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(OCC(CO)(CO)CO)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecenoic acid, 12-hydroxy-, 3-hydroxy-2,2-bis(hydroxymethyl)pro
pyl ester, R-(Z) -MOL FOR: C23 H44 O6
MOL WT : 416.60
--------------------------------- BCFBAF v3.01 --------------------------------Summary Results:
Log BCF (regression-based estimate): 1.82 (BCF = 65.7 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0268 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.09 (BAF = 12.2 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.34
Page 10
EPISuite CO PE Ester (CAS #78-22-8)
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 1.818 (BCF = 65.74 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341
Frag | 4 | Aliphatic alcohol [-OH] | -0.0616 | -0.2462
Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451
Frag | 17 | -CH2- [linear] | 0.0242 | 0.4112
Frag | 1 | -CH- [linear] | -0.1912 | -0.1912
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
L Kow| * | Log Kow = 5.34 (KowWin estimate) | 0.3073 | 1.6420
MolWt| * | Molecular Weight Parameter | | -1.0683
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.5717
RESULT | Bio Half-Life (days) | | 0.02681
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 25 /day (10 gram fish) **
kM (Rate Constant): 14.06 /day (100 gram fish) **
kM (Rate Constant): 7.906 /day (1 kg fish) **
kM (Rate Constant): 4.446 /day (10 kg fish) **
** Predicted value exceeds theoretical whole body maximum value.
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.087 (BCF = 12.21 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.087 (BAF = 12.21 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.217 (BCF = 16.47 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.218 (BAF = 16.54 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.257 (BCF = 18.07 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.299 (BAF = 19.91 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.116 (BCF = 1.306e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.576 (BAF = 3.764e+005 L/kg wet-wt)
Description of key information
The estimated bioconcentration factor (BCF) for the substance was BCF = 65.74 L/kg wet weight (log Koc = 1.818), based on QSAR modeling.
Key value for chemical safety assessment
- BCF (aquatic species):
- 65.7 L/kg ww
Additional information
The bioconcentration factor (BCF) was estimated by BCFBAF v3.01, a model within Estimation Programs Interface Suite™ for Microsoft ® Windows, v4.11. This estimated BCF is useful to evaluate the potential for bioaccumulation in both aquatic and terrestrial habitats. The estimated BCF (65.7 L/kg wet weight) indicated that this substance does not pose a concern for bioaccumulation.
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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