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Diss Factsheets
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EC number: 200-059-4 | CAS number: 50-69-1
- 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
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 1 (reliable without restriction)
- 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:
- SOFTWARE
As the holistic approach followed simple modelling techniques (fragment contribution method and simple linear regression), no additional packages or tools were involved. All the descriptors (independent variables) and endpoint values (dependent variables) were experimentally derived and retrieved from various literature resources including some publicly disseminated databases as well as some confidential data available within iSafeRat database.
MODEL
- Name: Model iSafeRat® High-Accuracy-Quantitative Structure-Activity Relationship (HA-QSAR) based on a holistic approach for predicting physicochemical and ecotoxicological endpoints: Water solubility
- Version: iSafeRat® holistic HA-QSAR v1.8
SMILES USED AS INPUT FOR THE MODEL
C(C(C(C(C=O)O)O)O)O
SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Data used as the input: log KOW = -2.32
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:
APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: The log KOW used as the descriptor for this prediction does not fall within the descriptor domain of the model between a log KOW of 0.79 to 6.03. Therefore, the prediction is considered as an extrapolation.
- Structural and mechanistic domains: All chemical groups within the molecular structure are represented within the datasets used by the model. Water solubility of the substance is determined using log KOW as the descriptor. The submodel used is dependent on the capability of the substance to participate in hydrogen bonding with water and octanol. iSafeRat® Holistic HAQSAR includes the following submodels:
* Water Solubility submodel for NonPolar Organic compounds;
* Water Solubility submodel for Oxygenated, NonHydroxylated compounds (classical);
* Water Solubility submodel for Oxygenated, NonHydroxylated compounds (diesters);
* Water Solubility submodel for Oxygenated, Hydroxylated compounds;
* Water Solubility model for Alkyl/Alkoxyphenols;
* Water Solubility model for Amino compounds.
- Limits of applicability: See QMRF - page 15 - table 9
ADEQUACY OF THE RESULT
Water solubility is a required regulatory endpoint under REACH (Annex VII) as part of the suite of required physicochemical properties. It is also necessary for ecotoxicity study validation to verify that the toxicity value determined was not greater than the solubility limit, which may occur in studies on certain poorly soluble substances due to physical interactions between the test substance and the test organism.
The model result can be used to interpret whether an ecotoxicity study value (E/LC50) from an experimental study is greater than the water solubility of the test substance (based on pure water). It can also be used to predict the expected solubility-toxicity cut-off value of acute aquatic toxicity studies (and therefore predictions).
In the case of the iSafeRat® QSAR, the water solubility value can be used to determine all other related endpoints (log KOW; aquatic toxicity) which are driven by thermodynamically based relationships.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- no
- Principles of method if other than guideline:
- This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 105, "Water Solubility".
In the majority of cases data were obtained from shake flask experiments in which approximately 5 times the quantity of test substance expected to saturate the desired water volume is added to ultra-pure water solubility in three appropriate vessels, closed and agitated using fairly high energy (head-over-heels shaker, or other forms of vigorous mixing) at 30 °C for 24, 48 and 72 hours. Each flask is allowed 24 hours of further equilibration at 20 or 25°C and the contents generally centrifuged and the concentration of test substance measured.
Instead of high energy agitation, flasks containing a tap close to the bottom are nearly filled by ultra-pure water, covered by a thin layer of the test item and slow stirred (approximately 100 RPM or less). The aim of this method is to prevent the formation of emulsions that can occur with the shake flask method and lead to a solubility overestimation. The water solubility is given by the mass concentration in water when this has reached a plateau as a function of time.
In rare cases data has been taken from studies performed using a second method described in OECD guideline 105 (2), the column elution method (recommended for solids with water solubility below 10 mg.L-1) in which the substance is coated onto beads in a column generator and water circulated in an attempt to saturate the circulating water. The solution is passed through the column at different flow rates such that the degree of saturation can be ascertained. - Type of method:
- other: QSAR modelization
Test material
- Reference substance name:
- D-ribose
- EC Number:
- 200-059-4
- EC Name:
- D-ribose
- Cas Number:
- 50-69-1
- Molecular formula:
- C5H10O5
- IUPAC Name:
- D-ribose
- Test material form:
- solid: particulate/powder
- Details on test material:
- Dry powder, white to slightly yellow
Constituent 1
- Specific details on test material used for the study:
- SMILES USED AS INPUT FOR THE MODEL
C(C(C(C(C=O)O)O)O)O
Results and discussion
Water solubility
- Key result
- Water solubility:
- > 1 000 g/L
- Temp.:
- 25 °C
- Remarks on result:
- completely miscible
- Remarks:
- The water solubility was estimated by calculation to 103 kg/L at 25°C
Applicant's summary and conclusion
- Conclusions:
- The test item is completely miscible according to the QSPR model adapted from OECD test guideline 105 (water solubility).
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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