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EC number: - | 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:
- 08 December to 14 December 2021
- 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® – 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
See attached Study Report for further details.
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
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.6
- Temp.:
- 25 °C
- Remarks on result:
- other: const1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2
- Temp.:
- 25 °C
- Remarks on result:
- other: const2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.7
- Temp.:
- 25 °C
- Remarks on result:
- other: const3
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.9
- Temp.:
- 25 °C
- Remarks on result:
- other: const4
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.2
- Temp.:
- 25 °C
- Remarks on result:
- other: const5
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.8
- Temp.:
- 25 °C
- Remarks on result:
- other: const6
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.5
- Temp.:
- 25 °C
- Remarks on result:
- other: const7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.5
- Temp.:
- 25 °C
- Remarks on result:
- other: const8
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: const9
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.4
- Temp.:
- 25 °C
- Remarks on result:
- other: const10
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.2
- Temp.:
- 25 °C
- Remarks on result:
- other: const11
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.5
- Temp.:
- 25 °C
- Remarks on result:
- other: const12
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.9
- Temp.:
- 25 °C
- Remarks on result:
- other: const13
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.9
- Temp.:
- 25 °C
- Remarks on result:
- other: const14
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.5
- Temp.:
- 25 °C
- Remarks on result:
- other: const15
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.5
- Temp.:
- 25 °C
- Remarks on result:
- other: const16
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.7
- Temp.:
- 25 °C
- Remarks on result:
- other: const17
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.2
- Temp.:
- 25 °C
- Remarks on result:
- other: const18
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.5
- Temp.:
- 25 °C
- Remarks on result:
- other: const19
- 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). All constituents of the test item fall within the applicability domain of the model and were therefore reliably predicted for the log KOW. Therefore, this endpoint values 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 consituents 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.QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004). All constituents of the test item fall within the applicability domain of the model and were therefore reliably predicted for the log KOW. Therefore, this endpoint values can be considered valid and fit for purpose.
The OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW) values of the constituents of the test item were determined as follow:Constituents log KOW at 25°C const1 4.6 const2 2.0 const3 4.7 const4 1.9 const5 3.2 const6 4.8 const7 4.5 const8 2.5 const9 4.4 const10 3.4 const11 3.2 const12 4.5 const13 2.9 const14 2.9 const15 4.5 const16 1.5 const17 4.7 const18 2.2 const19 4.5
Reference
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.
Description of key information
The partition coefficients (LogKow) of the test item is estimated to be in the range between 1.5 and 4.8. at 25°C.
Key value for chemical safety assessment
Additional information
No study was conducted on the test chemical iself, as not relevant for an UVCB.
The partition coefficient, LogKow, of the test item was reliably estimated from data on its known constituents (covering the 96% of the composition). A fully reliable validate QSAR model was used to calculate the octanol-water partition coefficient of known constituents. All the constituents fall inside the applicability domain of the model. The LogKow values of constitents are presented below:
Constituents | log KOW at 25°C |
Limonene L | 4.6 |
Cineol 1,8 | 2.0 |
myrcene beta | 4.7 |
6-methyl-5-hepten-2-one | 1.9 |
citral cis (neral) | 3.2 |
pinene alpha (-) | 4.8 |
pinene beta | 4.5 |
linalool (-) | 2.5 |
sabinene | 4.4 |
citronellal (R) | 3.4 |
citral trans (geranial) | 3.2 |
camphene | 4.5 |
isocitral trans (isogeranial) | 2.9 |
isocitral cis (isoneral) | 2.9 |
terpinolene | 4.5 |
dehydrocineole | 1.5 |
phellandrene alpha | 4.7 |
sulcatol | 2.2 |
terpinene gamma | 4.5 |
As the substance is an UVCB with constituents of different LogKow, the global LogKow of the test item will depend on the composition. Therefore we considered the logKow of the known constituents of the substance and the logKow of the test item is estimated by the lowest and the highest LogKow values of constituents
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