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EC number: 221-297-5 | CAS number: 3058-38-6
- 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:
- experimental study
- Adequacy of study:
- key study
- Study period:
- October 20th to November 1st, 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- GLP compliance:
- no
- Type of method:
- column elution method
- Key result
- Water solubility:
- < 0.5 µg/L
- Conc. based on:
- test mat.
- Temp.:
- 20 °C
- Remarks on result:
- not determinable
- Remarks:
- below LOQ
- Executive summary:
Determination of the water solubility of the test substance was conducted according to OECD 105 guideline, column elution method.
Samples were analysed with validated HPLC/MS/MS method, but no peak was detected in the solutions, so the result was set as below the LOQ of 0.5 µg/L.
- Endpoint:
- water solubility
- Type of information:
- not specified
- Adequacy of study:
- supporting study
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- secondary literature
- Remarks:
- Data comes from a review publication, as a secondary source citing various references. Test conditions are not specified. The substance is adequately identified, but without purity. Therefore validity cannot be granted.
- Principles of method if other than guideline:
- (no data)
- Water solubility:
- 0.16 other: unit not specified
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Water solubility:
- 0.197 other: unit not specified
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Water solubility:
- 2.5 other: unit not specified
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Remarks:
- The publication provides results from calculation methods/QSAR without QMRF/QPRF or other validation parameters available. Therefore validity cannot be granted.
- Justification for type of information:
- 1. SOFTWARE
COSMOtherm
2. MODEL (incl. version number)
Version 1.06
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Electrostatic potential surface - Principles of method if other than guideline:
- QSAR calculation
- Water solubility:
- 0.16 g/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH n/a for QSAR
- Water solubility:
- 0.197 g/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH n/a for QSAR
- Water solubility:
- 2.5 g/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH n/a for QSAR
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Remarks:
- The publication prov ides results from calculation methods/QSAR without QMRF/QPRF or other validation parameters available. Therefore validity cannot be granted.
- Justification for type of information:
- 1. SOFTWARE
EPI Suite - Principles of method if other than guideline:
- QSAR calculation
- Water solubility:
- ca. 0.16 - 2 544 000 mg/L
- Remarks on result:
- other: T and pH not specified
Referenceopen allclose all
Aqueous solubility @ 25°C: 0.16; 0.197; 2.5
Toghiani et al reported three different values from three different literature sources.
Comparison of predictive methods for aqueous solubility (g/L) at 298.15 K for TATB:
Method of Klopman et al. (1992) 0.16
COSMOtherm prediction 0.197
Ideal Solubility Equation 2.5
Sw (mg/L) for TATB:
2.626 E5
663.95 (Boethling 1999)
2.544 E6
0.16 (method of Klopman) (Toghiani 2008)
0.197 (COSMOtherm) (Toghiani 2008)
2.5 (ideal solubility equation) (Toghiani 2008)
The comparison with literature values shows that the predicted values differ substantially with experimental values.
In the case of solubility, none of the predicted values developed so far are close to the values measured in the laboratory at ERDC-CERL.
Description of key information
Experimental water solubility < 0.5 µg/L at 20°C (< LOQ).
Key value for chemical safety assessment
Additional information
First, several literature sources were identified, providing solubility data from various experiment and QSARs. Values ranged from 0.16 mg/L to 2.5 g/L, so were considered inconsistent and not suitable for a WoE approach.
The variability may be explained by the very particular structure of the substance, with strong intra- and inter-molecular hydrogen bonds.
Therefore, an attempt was made to measure the solubility with the column elution method. A HPLC/MS/MS method was developed and validated for the analysis, but all samples were found below the LOQ of 0.5 µg/L. Therefore the result is expressed as a limit value.
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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