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EC number: 277-531-1 | CAS number: 73545-11-6
- 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
- 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
KOWWIN v 1.68 (EPI Suite v4.1)
2. MODEL (incl. version number)
See Section 1.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCC(CC)CCC(C)C1=C(C2=C(C=CC=N2)C=C1)O
CAS No.: 73545-11-6
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:
Octanol-water partition coefficient (Kow)
- Unambiguous algorithm:
log P = Σ(fini ) + b (Regression 11)
lop P (expl) - log P (eq 1) = Σ(cjnj )
where Σ(fini ) is the summation of fi (the coefficient for each atom/fragment) times ni (the number of times the atom/fragment occurs in the structure) and b is the linear equation constant and Σ(cjnj ) is the summation of cj (the coefficient for each correction factor) times nj (the number of times the correction factor occurs (or is applied) in the molecule).
- Defined domain of applicability:
The molecular weight of trans-cinnamic acid is in the molecular weight range of compounds in the training set
- Appropriate measures of goodness-of-fit and robustness and predictivity:
The KOWWIN training and validation datasets can be downloaded from the Internet at:http://esc.syrres.com/interkow/KowwinData.htm.
Substructure searchable formats of the data can be downloaded at:
http://esc.syrres.com/interkow/EpiSuiteData_ISIS_SDF.htm.
Total Training Set Statistics:
number in dataset = 2447
correlation coef (r2) = 0.982
standard deviation = 0.217
absolute deviation = 0.159
avg Molecular Weight = 199.98
Currently, KOWWIN has been tested on an external validation dataset of 10,946 compounds (compounds not included in the training set). The validation set includes a diverse selection of chemical structures that rigorously test the predictive accuracy of any model. It contains many chemicals that are similar in structure to chemicals in the training set, but also many chemicals that are different from and structurally more complex than chemicals in the training set. The average molecular weight of compounds in the validation set is 258.98 versus 199.98 for the training set.
- Mechanistic interpretation:
The octanol-water partition coefficient is a physical property used extensively to describe a chemical's lipophilic or hydrophobic properties. KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method.
5. APPLICABILITY DOMAIN
The applicability domain is described by the range of the molecular weight of the training set as well as the identification and number of instances of a given fragment. The number of instances of a given fragment is compared to the maximum for all training set compounds. If this number exceeds the maximum number or a fragment is not identified, the estimate of a substance is regarded to be less accurate.
Limits of applicability:
Range of Molecular Weights in the Training set:
- Minimum = 18.02 g/mol
- Maximum = 719.92 g/mol
- Average = 199.98 g/mol
The target substance is within the validation set and experimental data closely matches the estimated value.
6. ADEQUACY OF THE RESULT
This will be used as part of a weight-of-evidence approach along with the experimental data available as part of the KOWWIN system – together this information is considered adequate to conclude on the octanol-water partition coefficient for the substance.
For more information, see the attached QMRF and QPRF. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P. H. Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficient. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: CCCCC(CC)CCC(C)C1=C(C2=C(C=CC=N2)C=C1)O
- Type:
- log Pow
- Partition coefficient:
- 6.974
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- KOWWIN predicted that 7 -(4 -ethyl-1 -methylocty)-8 -hydroxyquinolene has a log Kow = 6.9737
Reference
KOWWIN predicted that 7 -(4 -ethyl-1 -methylocty)-8 -hydroxyquinolene has a log Kow = 6.9737
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.974
- at the temperature of:
- 20 °C
Additional information
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