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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 234-028-1 | CAS number: 10497-05-9
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- 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:
- 1. SOFTWARE
QSAR Toolbox 2.3.0.1132
2. MODEL (incl. version number)
WSKOWWIN (EPISUITE) v1.42
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=P(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF and/or QPRF or providing a link]
- Defined endpoint:
Physical Chemical Properties#Water Solubility
- Unambiguous algorithm:
WSKOWWIN estimates water solubility for any compound with one of two possible equations. The equations are equations 19 and 20 from Meylan and Howard (1994a) or equations 11 and 12 from the journal article (Meylan et al., 1996). The equations are:
log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + ΣCorrections
log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + ΣCorrections
(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids]) ... Summation of Corrections (ΣCorrections) are applied as described in Appendix E. When a measured MP is available, that equation is used; otherwise, the equation with just MW is used.
For Tris(trimethylsilyl) phosphate, no applicable correction factors are available.
- Defined domain of applicability:
There are 1450 compounds in the training set. The minimum and maximum values for Training set are the following:
Range of water solubilities in the Training set:
Minimum = 4 x 10-7 mg/L (octachlorodibenzo-p-dioxin); Maximum = completely soluble (various)
Range of Molecular Weights in the Training set:
Minimum = 27.03 (hydrocyanic acid); Maximum = 627.62 (hexabromobiphenyl)
Range of Log Kow values in the Training set:
Minimum = -3.89 (aspartic acid); Maximum = 8.27 (decachlorobiphenyl)
- Descriptor domain:
The WSKOWWIN program estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient (log Kow). Standard linear regressions were used to fit water solubility (as log S) with log Kow, melting point and molecular weight.
- Structural domain:
The WSKOWWIN program estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient (log Kow). A database of more than 8400 compounds with reliably measured log Kow values had already been compiled from available sources. Most experimental values were taken from a "star-list" compilation of Hansch and Leo (1985) that had already been critically evaluated or an extensive compilation by Sangster (1993) that includes many "recommended" values based upon critical evaluation. Other log Kow values were taken from sources located through the Environmental Fate Data Base (EFDB) system. A few values were taken from Section 4a, 8d, and 8e submissions to U.S. EPA under the Toxic Substances Control Act. Water solubilities were collected from the AQUASOL dATAbASETM of the University of Arizona, Syracuse Research Corporation's PHYSPROP© Database, and sources located through the Environmental Fate Data Base (EFDB) system. Water solubilities were primarily constrained to the 20-25 °C temperature range with 25 °C being preferred. Melting points were collected from sources such as AQUASOL dATAbASETM, PHYSPROP©, and EDFB as well as the Handbook of Chemistry and Physics and the Aldrich Catalog.
A dataset of 1450 compounds (941 solids, 509 liquids) having reliably measured water solubility, log Kow and melting point was used as the training set for developing the new estimation algorithms for water solubility. Standard linear regressions were used to fit water solubility (as log S) with log Kow, melting point and molecular weight. Residual errors from the initial regression fit were examined for compounds sharing common structural features with relatively consistent errors. On that basis, 12 compound classes were initially identified and added to the regression to comprise a multi-linear regression including log Kow, melting point and/or molecular weight plus 12 correction factors. Each correction factor is counted a maximum of once per structure [if applicable], no matter how many times the applicable fragment occurs.
- Mechanistic domain:
A posteriori mechanistic interpretation, consistent with published scientific interpretations of experiments.
- Similarity with analogues in the training set:
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The molecular weight of the substance is 314.54, within the scope of the model (27.03.02~627.62).
The log Kow of the substance is 4.72, within the scope of the model (-3.89~8.27).
Therefore, the predicted value is considered to be reliable. - Guideline:
- other: REACH guideline on QSARs R.6
- Key result
- Water solubility:
- 0.935 mg/L
- Remarks on result:
- not measured/tested
- Details on results:
- WSKOWWIN estimates water solubility for any compound with one of two possible equations. The equations are equations 19 and 20 from Meylan and Howard (1994a) or equations 11 and 12 from the journal article (Meylan et al., 1996). The equations are:
log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + ΣCorrections
log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + ΣCorrections
(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids]) ... Summation of Corrections (ΣCorrections) are applied as described in Appendix E. When a measured MP is available, that equation is used; otherwise, the equation with just MW is used.
For Tris(trimethylsilyl) phosphate, no applicable correction factors are available. - Conclusions:
- The water solubility of substance is predicted to be 0.9355 mg/L.
Reference
There are 1450 compounds in the training set. The minimum and maximum values for Training set are the following:
Range of water solubilities in the Training set:
Minimum = 4 x 10-7mg/L (octachlorodibenzo-p-dioxin); Maximum = completely soluble (various)
Range of Molecular Weights in the Training set:
Minimum = 27.03 (hydrocyanic acid); Maximum = 627.62 (hexabromobiphenyl)
Range of Log Kow values in the Training set:
Minimum = -3.89 (aspartic acid); Maximum = 8.27 (decachlorobiphenyl)
When an experimental melting point is available, WSKOWWIN applies the equation containing both a melting point and the molecular weight (MW) parameters. In the absence of a melting point, the equation containing just the molecular weight is used to make the estimate. All compounds in the 1450 compound training set have known melting points or are known to be liquids at 25°C. The accuracy statistics for the two equations are as follows:
|
Melt Pt + MW |
MW only |
r2 |
0.970 |
0.934 |
std deviation |
0.409 |
0.585 |
avg deviation |
0.313 |
0.442 |
Description of key information
The water solubility of substance is predicted to be 0.9355 mg/L.
Key value for chemical safety assessment
- Water solubility:
- 0.935 mg/L
- at the temperature of:
- 20 °C
Additional information
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.