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Diss Factsheets
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EC number: 816-307-5 | CAS number: 45738-97-4
- 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
Short-term toxicity to aquatic invertebrates
Administrative data
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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
- Justification for type of information:
- See attached QPRF and QMRF documents.
Data source
Referenceopen allclose all
- Reference Type:
- other: computer model
- Title:
- ECOSAR v1.11
- Author:
- US Environmental Protection Agency's Office of Chemical Safety and Pollution Prevention
- Year:
- 2 017
- Bibliographic source:
- https://www.epa.gov/tsca-screening-tools/ecological-structure-activity-relationships-ecosar-predictive-model
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington DC, USA; November 2012
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- QSAR prediction using ECOSAR v1.11.
- GLP compliance:
- no
Test material
- Reference substance name:
- 3,7-dihydropurin-6-one;sodium
- Cas Number:
- 45738-97-4
- Molecular formula:
- C5H3N4NaO
- IUPAC Name:
- 3,7-dihydropurin-6-one;sodium
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Appearance: White powder
- Purity / Composition: 98%
- Test item storage: Room temperature
Constituent 1
- Specific details on test material used for the study:
- SMILES : O([Na])c1ncnc2ncnc12
Sampling and analysis
- Analytical monitoring:
- no
Test organisms
- Test organisms (species):
- Daphnia sp.
Study design
- Total exposure duration:
- 48 h
Results and discussion
Effect concentrationsopen allclose all
- Key result
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 26.93 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- other: QSAR
- Remarks:
- Imidazoles
- Basis for effect:
- other: predicted
- Key result
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- ca. 37 242.51 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- other: QSAR
- Remarks:
- Amides
- Basis for effect:
- other: predicted
- Remarks on result:
- other: Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.
- Details on results:
- see QPRF/QMRF
Any other information on results incl. tables
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that LC50 estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.
Interpreting QSAR Class Reference Documents:
ECOSAR is currently programmed to identify over 120 chemical classes and allows access to over 600 QSARs for numerous endpoints and organisms. The Class Definition Documents and QSAR Class Reference Documents (Technical Reference Sheets) are provided for each class in the ECOSAR Help Menu to establish model transparency as outlined by the OECD in the document below. These documents are provided to assist users in understanding the model and interpreting the results. OECD (Organization for Economic Cooperation and Development). (2004a) The Principles for Establishing the Status of Development and Validation of (Quantitative) Structure-Activity Relationships [(Q)SARs]. Organization for Economic Cooperation and Development, Paris; ENV/JM/TG(2004)27.
Class Definition Document:
These documents outline the structural definitions for each ECOSAR class, including “exceptions” to the rules. These “fragment definitions” comprise the expert decision tree component of ECOSAR used to identify the appropriate chemical class or classes for a particular molecule.
QSAR Equation Document (Technical Reference Sheet):
Data Tables for Training Set Chemicals: The QSARs in ECOSAR for both neutral organics (baseline toxicity) and classes with excess toxicity are based on linear mathematical relationships between the predicted log Kow values and the corresponding log of the measured toxicity values (mmol/L) for a suite of training set chemicals within each class of interest. The studies collected for the training set chemicals in ECOSAR are provided in the QSAR Equation Documents, expect in the case where data used was considered confidential business information (CBI). The data used for ECOSAR development undergo an extensive data validation step to ensure appropriateness for inclusion in the model. ECOSAR study criteria articulate that the toxicity should be measured at pH levels between 6 and 8 (replicating environmental conditions), the total organic carbon content should not exceed 2 mg/L, the water hardness should be less than 150 mg/L CaCO3, results should be adjusted to, or measured at, 100% active ingredient, and measured test concentrations maintained at greater than 80% of nominal concentrations. When collecting studies for inclusion in the training sets, standard test species were preferred as identified in OPPTS guidelines for aquatic toxicity testing.
http://www.epa.gov/opptsfrs/publications/OPPTS_Harmonized/850_Ecological_Effects_Test_Guidelines/Drafts).
Therefore, Sodium Hypoxanthine is considered to be in the applicability domain of the model.
Applicant's summary and conclusion
- Conclusions:
- ECOSAR v1.11 predicted 48-hr LC50 for Daphnids = 26.93 mg/L for (Imidazoles).
ECOSAR v1.11 predicted 48-hr LC50 for Daphnids = 37242.51 mg/L (Amides), however, Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported. - Executive summary:
ECOSAR v1.11 predicted 48-hr LC50 for Daphnids = 26.93 mg/L for (Imidazoles).
ECOSAR v1.11 predicted 48-hr LC50 for Daphnids = 37242.51 mg/L (Amides), however, Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.