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EC number: 926-195-0 | CAS number: 1176284-65-3
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- 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:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
- Qualifier:
- according to guideline
- Guideline:
- other: validated QSAR
- Principles of method if other than guideline:
- Reliable (Q)SAR program developed and validated by the U(U.S. EPA and included in the OECD (Q)SAR Toolbox.
- GLP compliance:
- no
- Type of method:
- other: validated QSAR
- Specific details on test material used for the study:
- No test material used for experimental testing.
CAS Number: (null)
SMILES : O=C(OCCCCCC)CCCCCCCC(C(C(=O)(OC))CC(=O)(OC))C=CC=CCC=CCC
CHEM :
MOL FOR: C30 H50 O6
MOL WT : 506.73 - Key result
- Water solubility:
- 0 mg/L
- Conc. based on:
- other: structure (SMILES)
- Temp.:
- 25 °C
- pH:
- > 4 - <= 7
- Details on results:
- Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 2.032e-006 mg/L
SMILES : O=C(OCCCCCC)CCCCCCCC(C(C(=O)(OC))CC(=O)(OC))C=CC=CCC=CCC
CHEM :
MOL FOR: C30 H50 O6
MOL WT : 506.73
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 9.96
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 9.96
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -11.397
Water Solubility at 25 deg C (mg/L): 2.032e-006
- Conclusions:
- The estimated water solubility of a representative ester substituting for potentially water soluble components of the UVCB test substance is 2.032E-06 mg/L at 25 deg C.
Reference
During experimental testing of the UVCB substance ZWA 5496, ambiguous water solubility and log P experimental results were obtained. In the Affolter, 2015 OECD 105 guideline study by the flask method, the water solubility was found to be dependent on the loading rate, and was estimated to be 9.0 - 69.4 mg/L at 20 deg C after a 6 day equilibration period. It was suggested by the authors of the study that the various components of the substance may display varying water solubilities. Potential breakdown of the substance was not addressed.
Structural models were proposed to help clarify this behaviour. The rationale for using a structural model is based on the demonstrated technical infeasibility of conducting OECD guideline studies on this complex UVCB comprised of esters of linseed oil and tall oil. The flask method was employed and modified to include slow stirring for up to 6 days, without significant resolution of the ambiguities, including continued floculation/surface collection of undissolved material at all concentrations tested. It is further noted by examining the structure of the substance that it may exhibit surfactant character, which limits the experimental techniques applicable for the measurement of water solubility and partitioning between water and n-octanol. Furthermore, potential ionisation of the species may occur under actual environmental conditions.
It is possible to select potential analogues which represent a “worst case” for exposure, including a log Kow between 4 and 9 and log Koc > 5, which partitions to pore water and which are within the applicability domains (molecular weight) of the EPI-Suite (OECD QSAR Toolbox) models. In this case, the potential risk to humans and the environment will not be underestimated. It is further noted that the registered substance is essentially used as an intermediate in the polymerization of resins, is fully consumed and has no potential for release to the environment.
Several models were considered and their EPI-Suite results were compared, specifically for Kow, Log Kow, Water Solubility (estimate from Log Kow), and Koc (MCI & Kow methods) and Log Koc as shown in the table below. Three structures were considered:
1) a structure based on a succinyl-modified alpha-linolenic acid derived from saponified Linseed oil, which contains an additional free acid moiety:
2) the structure in 1) except the free fatty acid has been “esterified” with a hexyl-group to mimic the triglyceride somewhat but also stays in an acceptable molecular weight range for the QSAR module:
3) the structure in 2) where the free acid from the succinyl-half ester was also set as a methyl ester to remove issues associated with ionisation of the acid in 2) in the model:
The results of EPI-Suite modeling are:
Structure |
Octanol-water partition coefficient (Kow) |
Log Kow (est) |
Wat Sol, mg/L |
Koc, L/kg |
Log Koc |
1 |
2.20E+07 |
6.343 |
2.58E-02 |
8.57E+04 |
4.933 |
2 |
4.68E+09 |
9.67 |
1.02E-04 |
1.66E+05 |
5.22 |
3 |
9.12E+09 |
9.96 |
2.03E-06 |
1.33E+07 |
7.1251 |
As can be seen in the table, the largest impact was changing the free fatty acid moiety found in 1) by “esterifying” it in 2) to mimic the triglyceride. Elimination of the acid moiety in the succinyl group in 2) led to a relatively small perturbation as seen in the results for 3). Structure in 3) was the optimal representation for the purpose of estimating water solubility, partitioning between n-octanol and water, and partitioning between organic carbon and water.
Description of key information
2.03E-06 mg/L (est.)
Key value for chemical safety assessment
- Water solubility:
- 0 mg/L
- at the temperature of:
- 25 °C
Additional information
Testing of the UVCB test substance for the water solubility endpoint is not technically feasible. The constituents of the complex UVCB test substance are diverse, and unable to be easily modeled. A representative ester was devised which represents a "worst case" for exposure. The behaviour of this representative ester for solubility in water, log Kow and log Koc was examined using EPI-Suite models (v4.11). The water solubility of this idealized analogue is estimated to be 2.032E-006 mg/L, or 0.000002032 mg/L at 25 °C.
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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