Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 212-415-6 | CAS number: 814-95-9
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- This endpoint study record is part of a Weight of Evidence approach. QSAR may be used in estimating the LogKow of the organic part, the oxalate and allows to fulfil the information requirements as further explained in the provided endpoint summary.
QSAR INFORMATIONS : Quantitative Structure Activity Relationships (QSAR) are theoretical models that can be used to predict in a qualitative or quantitative manner the physico-chemical, toxicological, ecotoxicological and environmental fate properties of compounds from a knowledge of their chemical structure.
1. SOFTWARE : EPI Suite
2. MODEL (incl. version number) : EPIWEB 4.11 Kowwin Version 1.68 (september 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL :
SMILES of the substance O=C1C(=O)O[Sr]O1
Name : Strontium oxalate
CAS : 814-95-9
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
According to the guidance R.7a - version 5 - December 2016, "When no experimental data of high quality are available, or if experimental methods are known to be unreliable, valid (Q)SARs for log Kow may be used e.g. in a weight-of-evidence approach."
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Defined endpoint: Partition coefficient
- Methodology : KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.
KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.
To estimate log P, KOWWIN initially separates a molecule into distinct atom/fragments. In general, each non-hydrogen atom (e.g. carbon, nitrogen, oxygen, sulfur, etc.) in a structure is a "core" for a fragment; the exact fragment is determined by what is connected to the atom. Several functional groups are treated as core "atoms"; these include carbonyl (C=O), thiocarbonyl (C=S), nitro (-NO2), nitrate (ONO2), cyano (-C/N), and isothiocyanate (-N=C=S). Connections to each core "atom" are either general or specific; specific connections take precedence over general connections.
5. APPLICABILITY DOMAIN
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Descriptor domain: organic chemical
QSAR may be used in estimating the LogKow of the organic part (but not applicable to the ion pair).
- Structural and mechanistic domains:
Training Set Molecular Weights: Minimum MW: 18.02 Maximum MW: 719.92 Average MW: 199.98 Appendix D of the KOWWIN Help gives the maximum number of fragments that occur in any individual compound of the training set.
- Similarity with analogues in the training set: The KOWWIN training and validation datasets can be downloaded from the Internet at http://esc.syrres.com/interkow/KowwinData.htm - Qualifier:
- according to guideline
- Guideline:
- other: Epi Suite v1.68
- Version / remarks:
- KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method.
see Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92. - GLP compliance:
- not specified
- Type of method:
- other: QSAR model
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- The substance is a mono-constituent substance; the prediction is done on the constituent.
- Type:
- log Pow
- Partition coefficient:
- -0.17
- Remarks on result:
- other: QSAR (KOWWIN) with strontium oxalate. Sr2+ ion cannot be represented in the model.
- Remarks:
- Temperature and pH value are not specified by the QSAR model.
- Conclusions:
- The partition coefficient (log Pow) of the test item (strontium oxalate) was estimated to be -0.17 with (Q)SAR model EPI Suite software tool.
- Executive summary:
The partition coefficient was estimated using the (Q)SAR model EPI Suite v1.68. This is a valid model for this substance which falls into its applicability domain.
The partition coefficient (log Pow) of the test item (strontium oxalate) was estimated to be -0.17.
Reference
Description of key information
The partition coefficient of the test item (strontium oxalate) was estimated using the (Q)SAR model EPI Suite v1.68. This is a valid model for this substance which falls into its applicability domain.
The partition coefficient of strontium oxalate was estimated to be -0.17.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.17
- at the temperature of:
- 25 °C
Additional information
An analogue approach between strontium oxalate and oxalic acid can also be conducted. The hypothesis is that properties are likely to be similar or follow a similar pattern as a result of the presence of a common organic part. This is a reasonable assumption for the majority of organic salt compounds (e.g. metal salts of some organic acids). Indeed, the partition coefficient of the organic oxalic acid are of this order of magnitude. The LogKow of the organic part of strontium oxalate is estimated to be -1.74 (Episuite WSKOW v1.42) < < 4.5. As a BCF is more representative of the bioaccumulation of inorganic and dissociating substance, no additional testing is required for this endpoint.
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.