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EC number: 458-610-1 | CAS number: 60466-73-1
- 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:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Test dates: April 22 to August 24, 2005
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- The study was conducted according to an internationally recognised method, and under GLP. Deviation in test conditions may affect the accuracy. The substance is considered to be adequately characterised. Therefore validation applies with restrictions.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- effective 27/09/2004
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Room temperature protected from direct sunlight. - Analytical method:
- gas chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3
- Temp.:
- 20 °C
- pH:
- ca. 0 - ca. 14
- Conclusions:
- The substance has low potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
- Executive summary:
The partition coefficient of the test substance was determined under GLP according to EU A.8 guideline, flask method.
Determinations were conducted in duplicate for three solvents ratio, concentrations were measured using a GC-FID validated method. Individual results fulfilled the validity criteria for reproducibility, and mass balance was satisfactory, so the average value is retained.
The log Kow has been determined to be 3.0 at 20°C.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- March 21st, 2018
- Reliability:
- 1 (reliable without restriction)
- 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
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.4
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1ccccc1CC2COCCC2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
See attached QPRF. - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- not applicable
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- The purpose of the in silico study was to determine the log Kow of the test item. The determination was performed using a core-centred substitution method (C2SM) in which the molecule is divided into a core and substituents and each fragment is related to a specific contribution of log Kow which may be positive or negative. The final log Kow is determined by simple addition of the fragments. The predicted log Kow values have been validated against high quality experimental studies generally using the shake-flask method but slow-stir values have been used when available. The results are considered to be as accurate as those from a good quality OECD 107 or 123 study.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Not applicable
- Type:
- log Pow
- Partition coefficient:
- 2.6
- Temp.:
- 25 °C
- Details on results:
- All the required fragment contribution values were available from the iSafeRat® log Kow module. Since no missing fragments were identified, the test item is within the structural fragment domain of the model. The fragments (and number of occurrences) used for the calculation are as following:
• core: benzene x 1
• heptyl x 1
• ring closure x 1
• ether x 1
All the necessary fragment contribution values were available from the iSafeRat® log KOW module or derived from the data of the literature. As each contribution value was derived based on high quality data, the derived log Kow for the test item is considered to be highly accurate. Due to the nature of the modelisation method (substitution-based approach) to the best of our knowledge there is no method to quantify the uncertainty of the prediction. The predictivity of the model has been evaluated by external validation to have a RMSEP of 0.1816 (RMSEP closer to zero indicated that the model is associated with a reliable predictivity). - Conclusions:
- Low potential for bioaccumulation, based on CLP criteria for Aquatic Chronic toxicity (log Kow<4).
- Executive summary:
A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the n-octanol/water partition coefficient of the test item. This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the Guideline for Testing of Chemicals No. 107, "Partition Coeficient (n-octanol/water): Shake Flask Method" and No. 123 "Partition Coeficient (n-octanol/water): Slow Stirring Method”. The criterion predicted was the log Kow (also known as log Pow).
The determination was performed using a core-centred substitution method (C2SM) in which the molecule is divided into a core and substituents, and each fragment is related to a specific contribution of log Kow which may be positive or negative. The final log Kow is determined by simple addition of the fragments. The predicted log Kow values have been validated against high quality experimental studies generally using the shake-flask method but slow-stir values have been used when available. The results are considered to be as accurate as those from a good quality OECD 107 or 123 study.
The test item falls within the applicability domain of the model and was therefore reliably predicted for its log Kow.
Based on the structure, the calculated log Kow value is predicted as 2.6 at 25°C.
Referenceopen allclose all
ratio | ratio 1:10 | ratio 2:10 | ratio 1:20 | |||
replicate vessel | 1 | 2 | 1 | 2 | 1 | 2 |
log Kow | 2,95 | 2,93 | 3,00 | 2,99 | 2,98 | 2,97 |
mass balance | 94,0% | 97,6% | 97,3% | 93,0% | 93,1% | 91,4% |
Mean log Pow and SD = 2.97 +/-0.03
The observed interval within the six log Pow values was [2.93 - 3.00] and the validity criteria was fulfilled (< +/-0.3 unit).
The pH of the water phase was not measured.
No data
Description of key information
The data is relevant for classification in aquatic chronic toxicity hazard class, according to CLP criteria.
The substance has low potential for bioaccumulation (log Kow<4).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3
- at the temperature of:
- 20 °C
Additional information
A reliable experimental study, conducted according to a recognized EC method and under GLP, is available. However, it shows some restrictions due to deviation in test conditions.
Therefore, a QSAR calculation, valid as falling into the applicability domain, was added for comparison purpose.
Both results were consistent (exp. 2.97 vs calc. 2.6), which confirms the validity of the experimental test. So, it is considered as the key study, and the result is retained as key data, while the QSAR is considered as a supporting information.
The accuracy of the experimental value was further confirmed in the holistic approach used to calculate the water solubility of the substance; please refer to IU section 4.8.
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