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Diss Factsheets
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EC number: 220-668-9 | CAS number: 2855-27-8
- 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/desorption
- 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
EPIWIN Suite, KOCWIN version 2.00 (2010) (©US EPA and in cooperation with Syracuse Research Corp., New York, USA)
2. MODEL (incl. version number)
KOCWIN version 2.00 (2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS: 2855-27-8
SMILES : C(CC(C=C)C1C=C)C(C1)C=C
CHEM : CYCLOHEXANE, 1,2,4-TRIETHENYL-
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The model KOCWIN estimates the KOC based on the molecular connectivity index (MCI) and based on the logKOW of the substance.
5. APPLICABILITY DOMAIN
The intended applicability domain are organic chemicals. The average molecular weight of the substances in the trainings set is 224 (min 32, max 665) and consists of 447 training substances. The validation set has an average molecular weight of 278 (min 73, max 504) and includes 158 substances. The molecular weight of the test substance (MW 162.28) is in the range of the training set and the validation set. A fragment correction factor has not been applied for the estimation.
6. ADEQUACY OF THE RESULT
The programme is commonly used to predict the adsorption coefficient and is recommended in the REACh practical guide "How to use and report (Q)SARs" (2016). The test substance falls in the applicability domain. - Guideline:
- other: QSAR estimation method
- Version / remarks:
- KOCWIN v2.00 (2010)
- Qualifier:
- according to guideline
- Version / remarks:
- REACh Guidance document on QSAR R.6
- Principles of method if other than guideline:
- QSAR estimation with KOCWIN version 2.00, part of EPIWIN 4.1 software package
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation
- Specific details on test material used for the study:
- CAS number
- Key result
- Type:
- Koc
- Value:
- 58 130 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: KOCWIN Program
- Remarks:
- KOC Estimate from logKow
- Key result
- Type:
- log Koc
- Value:
- 4.764 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: KOCWIN Program
- Remarks:
- KOC Estimate from LogKow
- Type:
- Koc
- Value:
- 4 264 L/kg
- Remarks on result:
- other: KOCWIN Program
- Remarks:
- KOC Estimate from MCI
- Type:
- log Koc
- Value:
- 3.63 dimensionless
- Remarks on result:
- other: KOCWIN Program
- Remarks:
- KOC estimate from MCI
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The adsporption/desorption coefficient log KOC was estimated by using the program KOCWIN v.2.00. The estimated logKOC is 4.76 according to the logKow method and 3.63 according to the MCI method.
Reference
Description of key information
The logKOC has been estimated to be 3.63 (MCI method) and 4.76 (logKOW method).
Key value for chemical safety assessment
- Koc at 20 °C:
- 58 130
Additional information
The adsporption/desorption coefficient log KOC was estimated by using the program KOCWIN v.2.00. The estimated logKOC is 4.76 according to the logKow method and 3.63 according to the MCI method, corresponding to a KOC of 58130 L/kg (logKow method) and 4264 L/kg (MCI method). The results indicate that the test substance is expected to have a high potential for adsorption and will show a low mobility in soil.
[LogKoc: 4.764]
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.
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