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Diss Factsheets
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EC number: 215-355-9 | CAS number: 1323-42-8
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- 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
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Validated (Q)SAR incorporated into the OECD (Q)SAR Toolbox
- GLP compliance:
- no
- Remarks:
- not applicable
- Type of method:
- other: (Q)SAR
- Media:
- other: all
- Specific details on test material used for the study:
- no test material actually used
- Key result
- Type:
- Koc
- Remarks:
- Estimate
- Value:
- 1 827 L/kg
- Remarks on result:
- other: Koc Estimate
- Remarks:
- Estimated using the "Koc Estimate from MCI" module within KOCWIN v2.00 from EPI-Suite.
- Type:
- Koc
- Remarks:
- Estimate
- Value:
- 702.3 L/kg
- Remarks on result:
- other: Koc Estimate
- Remarks:
- Estimated using the "Koc Estimate from log Kow" module within KOCWIN v2.00 from EPI-Suite, based upon Kowwin estimated log Kow = 5.08
- Type:
- log Koc
- Value:
- 3.262 dimensionless
- Remarks on result:
- other: Log Koc
- Remarks:
- Estimated using the "Koc Estimate from MCI" module within KOCWIN v2.00 from EPI-Suite.
- Type:
- log Koc
- Value:
- 2.846 dimensionless
- Remarks on result:
- other: Log Koc
- Remarks:
- Estimated using the "Koc Estimate from Log Kow" module within KOCWIN v2.00 from EPI-Suite.
- Validity criteria fulfilled:
- yes
- Remarks:
- validated QSAR, part of OECD (Q)SAR Toolbox
- Conclusions:
- The adsorption/desorption coefficient (Koc) of the substance was estimated to be 1827 L/kg (log Koc = 3.2618), as predicted by the “Koc Estimate from Molecular Connectivity Indiex (MCI)” module. This estimate is similar to the estimated Koc of 702.3 L/kg (log Koc = 2.8465), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 5.08 estimated from the KOWWIN program. The “Koc Estimate from MCI” was selected as the key value, since it was based on the molecular connectivity index rather than a a model estimated log Kow, in the absence of an experimentally determined log Kow. The key predicted Koc value indicates that the substance exhibits high sorption onto soil and sediment.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OC(CO)CO)C(O)CCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, hydroxy-, monoester with 1,2,3-propanetriol
MOL FOR: C21 H42 O5
MOL WT : 374.57
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 12.651
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.1946
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 3.2618
Estimated Koc: 1827 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 5.08
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.7350
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656
Corrected Log Koc .................................. : 2.8465
Estimated Koc: 702.3 L/kg <===========
Description of key information
The adsorption/desorption coefficient (Koc) of the substance is estimated to be 1827 L/kg, or log Koc of 3.2618 based upon the molecular connectivity index method. This indicates that the substance exhibits high sorption onto soil and sediment.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 827
Additional information
Estimates of the adsorption coefficient were obtained from KOCWIN v2.00, a model within EPI Suite v4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox. The adsorption/desorption coefficient (Koc) of the substance was estimated to be 1827 L/kg (log Koc = 3.2618), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is similar to the estimated Koc of 702.3 L/kg (log Koc = 2.8465), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 5.08 estimated from the KOWWIN program. The “Koc Estimate from MCI” was selected as the key value, since it was based on the molecular connectivity index rather than an estimated log Kow, in the absence of an experimental determined log Kow. The key predicted Koc value indicates that the substance exhibits high sorption onto soil and sediment.
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