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Diss Factsheets
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EC number: 457-810-6 | CAS number: -
- 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:
- supporting study
- Study period:
- 09-19 November 2021
- 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
iSafeRat® – in Silico Algorithms For Environmental Risk And Toxicity
2. MODEL (incl. version number)
iSafeRat® KOW v1.9
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C1CCC(CCCCCC=C)O1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF for further details.
5. APPLICABILITY DOMAIN
See attached QMRF/Study Report for further details.
6. ADEQUACY OF THE RESULT
See attached Study Report for further details. - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- not applicable
- Remarks:
- QSAR model
- 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 OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW) was determined using the iSafeRat® KOW, a validated QSAR model. The model uses a core-centred substitution method (C2SM) in which the molecule is divided 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 QSAR is based on validated data log KOW values from 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
- Remarks:
- QSAR model
- Type of method:
- other: QSAR model
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: QSAR model
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 25 °C
- Remarks on result:
- other: no ionisation expected for pH between 0 to 14
- Details on results:
- No uncertainty estimation is provided.
- Conclusions:
- This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) in as much as this is possible for this model. The test item falls within the applicability domain of the model and was therefore reliably predicted for its log KOW. Therefore, this endpoint value can be considered valid and fit for purpose.
- Executive summary:
A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the OCTANOL/WATER PARTITION COEFFICIENTS (LOG KOW) of the test item. This QSPR model has been validated as a Quantitative Structure-Analysis Relationship (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 Organisation for Economic Cooperation and Development (OECD) Guideline for Testing of Chemicals No. 107, "Partition Coeficient (noctanol/water): Shake Flask Method" (OECD, 1995) and No. 123 "Partition Coeficient (n-octanol/water): Slow Stirring Method” (OECD, 2006). The criterion predicted was the log KOW (also known as log POW).
The OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW) was determined using the iSafeRat® KOW, a validated QSAR model. The model uses a core-centred substitution method (C2SM) in which the molecule is divided 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 QSAR is based on validated data log KOW values from 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.
This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) in as much as this is possible for this model. The test item falls within the applicability domain of the model and was therefore reliably predicted for its log KOW. Therefore, this endpoint value can be considered valid and fit for purpose.
The OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW) of the test item was determined as 2.8 at 25°C.
No uncertainty estimation is provided
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Test dates: April 22, 2005 to August 3, 2005
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Justification for type of information:
- The GLP study was not conducted according to an internationally recognised method, and under GLP. A lower number of points were used for calibration. References substance not between the ones reccommended in the guidance. The substance is adequately identified. Besides a mixture of THF/water was used as eluent. Therefore validation applies with restrictions.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- not specified
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- GIPC: effective Sep.3, 2004, signed on Nov.05, 2004, effective since 5 November 2004
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.66
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not recorded
- 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, HPLC method.
Determinations were conducted in triplicate for a solvents ratio (60:40; 3 replicates each). Concentrations were measured using a HPLC validated method.
The log Pow was determined to be 2.66.
Referenceopen allclose all
Applicability Domain
The model methodology is based on structural analysis only.All the required fragment contribution values were available from the iSafeRat® log KOW module. Since no missing fragments were identified, the constituents of the test item are within the structural fragment domain of the model. Further details are provided within the QPRF documents.
Calibration Curve:
Calculation of regression curve gave:
log Kow = 5.678 (± 0.082) log (k) + 2.819 (±0.011)
r2 (coefficient of determination) = 0.9973
where:
k = capacity factor
Kow= coefficient of ripartition n-octanol/water
The raw data of the analysis of the sample solution are reported here after:
Retention time, tr (min) | Replicate value of k* | log (Mean k) | ||||
1 | 2 | 3 | 1 | 2 | 3 | |
8.17 | 8.17 | 8.18 | 0.94 | 0.94 | 0.94 | -0.03 |
(*) Mean value of the dead time was 4.22, as mean from replicate injections of the calibration solutions.
Log Kow (at 95% of confidence) = 2.66 [2.57 - 2.75].
Description of key information
Partition coefficient (log Kow) = 2.66 (EU A8, HPLC method; GLP)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.66
- at the temperature of:
- 20 °C
Additional information
A reliable GLP experimental study, conducted according to a comparable EC method is available. Some restrictions apply on test conditions so a QSAR estimation was performed to confirm the experimental result.
The LogKow was reliably estimated by QSAR. The calculated (QSAR) LogKow confirmed the experimental logKow which is retained as key 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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