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Diss Factsheets
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EC number: 275-062-7 | CAS number: 70955-71-4
- 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, other
- Remarks:
- estimation by QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: the study fulfil the validation criteria specified in the OECD Guidance Document on the validation of (Q)SAR models.
- Principles of method if other than guideline:
- A QSAR is a mathematical model relating one or more quantitative parameters derived from chemical structure to a quantitative measure of a property or activity.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- 4 isomers
- Radiolabelling:
- no
- Remarks on result:
- other: results detailed below
- Validity criteria fulfilled:
- yes
- Conclusions:
- The log of the adsorption coefficient of the test item is equal or higher than 3.45
Reference
Compound |
MIC Method |
Kow Method |
Sparc |
1 |
3.451 |
3.556 |
5.091 |
2 |
3.451 |
3.556 |
5.098 |
3 |
3.460 |
3.556 |
5.096 |
4 |
3.435 |
3.578 |
5.170 |
Average Log Koc |
3.449 |
3.562 |
5.114 |
Standard deviation (+/-) |
0.010 |
0.011 |
0.038 |
The compounds tested are organic molecules made with carbon, hydrogen and oxygen. As such, they are included in the validity range the estimation programs.
Futhere more, for ‘KOCWIN’, the isomers tested are included in the molecular weight range of the training set compounds (32.04g /mol to 665.01 g/mol). The fragments obtained from the chemical structure of the compounds tested are presented in the training and the validation set.
We notice that the results obtained with the same estimation program for the 4 compounds are closed to each other. Indeed, the maximum standard deviation was observed with ‘Sparc’ (0.038). The information allow us to conclude that the structural difference between the all isomers present in test item do not have a significant impact of the partition coefficient. Based on the data obtained, we estimated that adsorption partition coefficient logarithm of the test item is equal or higher than 3.45.
Description of key information
Due to the complex nature of the test item (UVCB), estimation of the adsorption coefficient was performed using QSAR. These estimations were done according to REACH guidance on QSARs R.6 May/July 2008.
Depending of the estimation programs used, the adsorption partition coefficient logarithm of the test item was between 3.35 and 5.11.
Key value for chemical safety assessment
Additional information
Due to the complex nature of the test item and its surface active properties, predictions were investigated regarding the adsorption coefficient.
The experimental determination of this parameter will be very difficult and probably not possible to perform. Indeed, the methods described in recognized international guidelines (OECD 121) specify:
- “The method may not work for surface active substances, inorganic compounds and moderate or strong organic acids and bases.”
The main representatives isomers have been chosen to perform QSAR predictions. The validities of the programs used for the estimation regarding the chosen isomers have been verified.
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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