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Diss Factsheets
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EC number: 946-037-4 | 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:
- key study
- Study period:
- From 30th to 31th January 2017
- 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® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.2
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.6
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES codes of the constituents (see attached QPRF of each constituent)
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:
- yes
- Remarks:
- QSAR model
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- yes
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the n-octanol/water partition coefficients of the consituents of the test item (a Natural Complex Substance). The results presented in this QMRF refers to the current version of the model (iSafeRat holistic HAQSAR v1.6). This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004). The QPRF 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 fragment based approach in which the molecule is divided into large and small fragments and each fragment is related to a specific log KOW contribution 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:
- other: QSAR
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.8
- Temp.:
- 25 °C
- Remarks on result:
- other: Consituent 1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.6
- Temp.:
- 25 °C
- Remarks on result:
- other: Consituent 2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.7
- Temp.:
- 25 °C
- Remarks on result:
- other: Consituent 3
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: Consituent 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: Consituent 5
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.4
- Temp.:
- 25 °C
- Remarks on result:
- other: Consituent 6
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.2
- Temp.:
- 25 °C
- Remarks on result:
- other: Consituent 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.6
- Temp.:
- 25 °C
- Remarks on result:
- other: Consituent 8
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: Consituent 9
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.3
- Temp.:
- 25 °C
- Remarks on result:
- other: Consituent 10
- Conclusions:
- Log Kow of 10 constituents of the test item (covering more than 80% of the composition) were determined (based on valid QSAR estimations) to be between 4.2-6.4 at 25°C.
- Executive summary:
A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the noctanol/water partition coefficients of the consituents of the test item, a Natural Complex Substance. 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”.
When QSAR is used, the constituents are within the applicability domain (MW, descriptors). For one constituent out of the applicability domain of the model, a peer reviewed literature data was used.
Finally the logKOW of 10 major constituents of the substance (covering more than 80% of the composition) were determined to be:
Constituents
log KOWat 25°C
1
4.8
2
4.6
3
4.7
4
4.4
5
4.4
6
6.4
7
4.2
8
4.6
9
4.4
10
6.3
Reference
The partition coefficient of the test item was estimated using the recommended QSAR modeliSafeRat®, based on Regression based-Fragment Approach’(RFA) method. The substance is within the applicability domain (MW, descriptors).
The calculated range is between: 4.2 -6.4 at 25°C
The logKOWare calculated as follows:
Constituents |
log KOWat 25°C |
1 |
4.8 |
2 |
4.6 |
3 |
4.7 |
4 |
4.4 |
5 |
4.4 |
6 |
6.4 |
7 |
4.2 |
8 |
4.6 |
9 |
4.4 |
10 |
6.3 |
Description of key information
The partition coefficient of Alpha-pinene was estimated using the QSAR model iSafeRat® holistic HA-QSAR v1.6. The substance is within the applicability domain.
The calculated log Kow was 4.8 at 25°C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.8
- at the temperature of:
- 25 °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.