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EC number: 946-604-6 | 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:
- weight of evidence
- Study period:
- From 28th to 29th 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:
- iSafeRat® High-Accuracy-Quantitative Structure-Activity Relationship (HA-QSAR) based on a holistic approach for predicting physicochemical and ecotoxicological endpoints: Octanol-water partition coefficient
1. SOFTWARE
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.3
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.7
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). 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 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
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.7
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.7
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 3
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.74
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 5
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.7
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 6
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.6
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.2
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 8
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.5
- Temp.:
- 25 °C
- Remarks on result:
- other: Constittuent 9
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.2
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 10
- Conclusions:
- The Log Kow of 10 major constituents of the test item has been determined between 2.2-4.4 at 25°C.
- Executive summary:
A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the n octanol/water partition coefficients of the consituents of the test item that is 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”.
The constituents are within the applicability domain (MW, descriptors).
Finally the logKOW of 10 components (covering more than 70% of the composition of the substance) has been determined to be between 2.2 and 4.4 at 25°C.
The log KOW was predicted as follows:
log KOWat 25°C
Constituent 1
2.7
Constituent 2
2.7
Constituent 3
4.4
Constituent 4
2.74
Constituent 5
3.0
Constituent 6
3.7
Constituent 7
2.6
Constituent 8
4.2
Constituent 9
2.5
Constituent 10
2.2
Reference
The partition coefficient of the test item was estimated using the recommended QSAR model iSafeRat®, based on Regression based-Fragment Approach’(RFA) method. The substance is within the applicability domain (MW, descriptors).
log Kow = range of constituents 2.2 -4.4.
The log KOW is predicted as follows:
|
log KOWat 25°C |
Constituent 1 |
2.7 |
Constituent 2 |
2.7 |
Constituent 3 |
4.4 |
Constituent 4 |
2.74 |
Constituent 5 |
3.0 |
Constituent 6 |
3.7 |
Constituent 7 |
2.6 |
Constituent 8 |
4.2 |
Constituent 9 |
2.5 |
Constituent 10 |
2.2 |
Description of key information
10 major components of the substance (more than 70% of the composition) ranging from 2.2-4.4 at 25°C (estiimated by QSAR).
Key value for chemical safety assessment
Additional information
A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the n octanol/water partition coefficients of the consituents of the test item that is 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”.
The constituents are within the applicability domain (MW, descriptors).
Finally the logKOW of 10 components (covering more than 70% of the composition of the substance) has been determined to be between 2.2 and 4.4 at 25°C.
The log KOW was predicted as follows:
|
log KOWat 25°C |
Constituent 1 |
2.7 |
Constituent 2 |
2.7 |
Constituent 3 |
4.4 |
Constituent 4 |
2.74 |
Constituent 5 |
3.0 |
Constituent 6 |
3.7 |
Constituent 7 |
2.6 |
Constituent 8 |
4.2 |
Constituent 9 |
2.5 |
Constituent 10 |
2.2 |
Considering that as a UVCB with constituents of different log KOW, the global logKOW of the test item will depend on the composition and the loading rate (with varying ratio of constituents in the dissolved phase), we considered the logKOW of the 10 components ranging between 2.2 and 4.4 mg/L and no single key value was retained (nor calculated weighted logKOW nor worst-case).
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