Registration Dossier
Registration Dossier
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EC number: 221-297-5 | CAS number: 3058-38-6
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- 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
- Endpoint:
- partition coefficient
- 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
- Partition coefficient type:
- octanol-water
- Endpoint:
- partition coefficient
- 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
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- December 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Remarks on result:
- not determinable because of methodological limitations
- Remarks:
- the test substance could not be detected in the octanol phase
- Executive summary:
An attempt was made to measure the partition coefficient of the substance with the flask method.
Since the analytical determination of the substance in the octanol phase was not possible, the main logKow testing was not feasible.
Referenceopen allclose all
log Kow: −1.5; −0.44; 4.74
Toghiani et al reported three different values from three different literature sources.
Octanol-water partition coefficient at 298.15 K for TATB:
Method of Broto et al. -1.5
Method of Ghose et al. -0.44
COSMOtherm Prediction 4.74
Octanol-water partition coefficient (log Kow) for TATB:
Simulation: -1.86
EPI Suite (US EPA 2009): -1.28
COSMOtherm (Toghiani et al., 2008): 4.74
Description of key information
Experimental determination was not feasible.
Low potential for bioaccumulation expected.
Key value for chemical safety assessment
Additional information
First, several literature sources were identified, providing logKow data mostly from various QSARs. Values ranged from -1.86 to 4.74, 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. For the same reason, the HPLC method was not considered suitable for the determination of logKow.
Therefore, an attempt was made to measure the partition coefficient with the flask method. However, during the feasibility study, it was found impossible to detect the substance in the octanol phase, and testing could not be conducted.
As a qualitative assessment, based on literature values, which were mostly negative, and very low solubility in water and most of organic solvents, low potential for bioaccumulation is anticipated, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
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