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EC number: 225-004-1 | CAS number: 4602-84-0
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- 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
EPISuite v4.1 (2012)
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS number: 4602-84-0
EC number: 225-004-1
Chemical name: 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-
Structural formula: C15H26O
SMILES: OCC=C(CCC=C(CCC=C(C)C)C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Organic carbon-sorption partition coefficient (organic carbon; Koc)
- Unambiguous algorithm:
a) Molecular Connectivity Index Method Algorithm:
For non-polar substances: Log Koc = 0.5213 MCI + 0.60
For polar substances: Log Koc = 0.5213 MCI + 0.60 + Σ PfN
b) Log Kow Method Algorithm:
For non-polar substances: Log Koc = 0.8679 Log Kow – 0.0004
For polar substances: Log Koc = 0.55313 Log Kow + 0.9251 + Σ PfN
- Defined domain of applicability: The applicability domain of the model is determined by the molecular weight range of the training (min: 32.04, max: 665.02, average 224.4) and validation (min: 73.14, max. 504.12, average: 277.8) datasets, and the structural fragments identified, and their maximum number in any of the 447 training set compounds. Koc estimates are possibly less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient or correction factor was developed. These points should be taken into consideration when interpreting model results.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results. If the Training datasets are combined into one dataset of 516 compounds (69 having no corrections plus 447 with corrections), the MCI methodology has an r2, standard deviation and average deviation of 0.916, 0.330 and 0.263, respectively, versus 0.86, 0.429 and 0.321 for the Log Kow methodology.
- Mechanistic interpretation:
a) Molecular Connectivity Index Method: Adsorption is caused by temporary (reversible) or permanent bonding between the substance and a surface. Such bonding can be due to van der Waals interactions, hydrogen bonding to hydroxyl groups, dipole-dipole interactions, ionic interactions, covalent bonding et cetera. The extent to which a substance bonds to a surface thus is dependent on the chemical structure of the substance, and its susceptibility to undergo different types of chemical interactions. The Molecular Connectivity Index Method uses the chemical structure of the substance as the primary starting point, by calculation of the substance-specific MCI value. Subsequently, a distinction is made between nonpolar and polar organics, where for the polar organic molecules an additional correction factor is taken into account for the presence of each structural fragment in the molecule.
b) Log Kow Method: It has been observed that sorption generally increases with increasing hydrophobicity of the substance. As a consequence, a strong linear relationship exists between Koc and Kow. This relationship serves as the basis for the Log Kow Method. Like with the MCI method, a distinction is made between polar and non-polar chemicals, and additional correction factors are taken into account for the presence of the structural fragments in the molecule.
5. APPLICABILITY DOMAIN
- Descriptor domain: The molecular weight of the test substance (222.37 g/mol) falls within the molecular weight domain of the training set (32.04 to 665.02 g/mol) and validation set (73.14 to 504.12 g/mol). The training set is based on 447 compounds and the validation dataset includes 158 compounds.
- Structural and mechanistic domains: Correction factors are available for structural fragments for the MCI method and Log Kow method of Koc estimation. The test substance Koc was calculated by applying the correction factor for an aliphatic alcohol (-C-OH) for each respective estimation method.
- Similarity with analogues in the training set: There are 21 compounds included in the training set for calculation of the aliphatic alcohol correction factor, with a maximum of one occurrence of the hydroxyl group. The test substance contains one hydroxyl group, therefore the use of this structural fragment correction factor is appropriate.
- Other considerations: KOCWIN estimates the soil adsorption coefficient (Koc) of organic compounds. This parameter describes the extent to which a chemical partitions between solid and solution phases in soil and aquatic ecosystems. The Koc is defined as “the ratio of the amount of chemical adsorbed per unit weight of organic carbon in the soil or sediment to the concentration of the chemical in solution at equilibrium”, and is expressed in units of L/kg. Predictions of the Koc are based on the first-order molecular connectivity index (MCI), group contribution factors and experimental values.
6. ADEQUACY OF THE RESULT
The predicted Koc may be used to assess the environmental exposure of the test substance for regulatory purposes (i.e. REACH). - Principles of method if other than guideline:
- - Software tool(s) used including version: EPISuite v4.1 (2012)
- Model(s) used: KOCWIN v2.00
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification' - GLP compliance:
- no
- Remarks:
- QSAR calculation
- Type of method:
- other: QSAR calculation
- Media:
- other: QSAR calculation
- Key result
- Type:
- Koc
- Value:
- >= 1 143 - <= 1 438 L/kg
- Remarks on result:
- other: Estimated from range of log Kow of 4.60 to 4.78
- Key result
- Type:
- log Koc
- Value:
- >= 3.058 - <= 3.158 dimensionless
- Remarks on result:
- other: Estimated from log Kow range of 4.60 to 4.78
- Key result
- Type:
- Koc
- Value:
- 1 332 L/kg
- Remarks on result:
- other: Estimated from log Kow weighted average of 4.72
- Key result
- Type:
- log Koc
- Value:
- 3.124 dimensionless
- Remarks on result:
- other: Estimated from log Kow weighted average of 4.72
- Key result
- Type:
- Koc
- Value:
- 1 666 L/kg
- Remarks on result:
- other: Estimated from molecular connectivity index
- Key result
- Type:
- log Koc
- Value:
- 3.22 dimensionless
- Remarks on result:
- other: Estimated from molecular connectivity index
- Key result
- Type:
- Koc
- Value:
- 1 499 L/kg
- Remarks on result:
- other: Mean of results derived from the log Kow and MCI method
- Key result
- Type:
- log Koc
- Value:
- 3.176 dimensionless
- Remarks on result:
- other: Mean of results derived from the log Kow and MCI method
- Validity criteria fulfilled:
- not applicable
- Remarks:
- Calculated value
- Conclusions:
- Based on a log Kow of 4.72 (weighted average), the Koc was 1332 L/kg and the log Koc was 3.1244. Based on the molecular connectivity index, the Koc was 1666 L/kg and the log Koc was 3.22. Using the mean of the results from the log Kow and MCI method, the Koc was determined to be 1499 L/kg and the log Koc was 3.176.
- Executive summary:
The adsorption coefficient has been calculated by QSAR (KOCWIN v2.0) and is considered reliable with restriction (Klimisch 2) for this endpoint as it is within the molecular weight domain and a correction factor is available for a suitable substance structural fragment. Based on a log Kow of 4.72 (weighted average), the Koc was 1332 L/kg and the log Koc was 3.1244. Based on the molecular connectivity index, the Koc was 1666 L/kg and the log Koc was 3.22. Using the mean of the results from the log Kow and MCI method, the Koc was determined to be 1499 L/kg and the log Koc was 3.176.
Reference
Description of key information
Based on a log Kow of 4.72 (weighted average), the Koc was 1332 L/kg and the log Koc was 3.1244. Based on the molecular connectivity index, the Koc was 1666 L/kg and the log Koc was 3.22. Using the mean of the results from the log Kow and MCI method, the Koc was determined to be 1499 L/kg and the log Koc was 3.176.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 499
Additional information
The adsorption coefficient has been calculated by QSAR (KOCWIN v2.0) and is considered reliable with restriction (Klimisch 2) for this endpoint as it is within the molecular weight domain and a correction factor is available for a suitable substance structural fragment. Based on a log Kow of 4.72 (weighted average), the Koc was 1332 L/kg and the log Koc was 3.1244. Based on the molecular connectivity index, the Koc was 1666 L/kg and the log Koc was 3.22. Using the mean of the results from the log Kow and MCI method, the Koc was determined to be 1499 L/kg and the log Koc was 3.176.
[LogKoc: 3.176]
[LogKoc: 3.18]
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