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EC number: 944-533-5 | 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
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
- Justification for type of information:
- The substance is a complex mixture, which contain a large number of constituents with different solubility (often low solubility) and volatility. In addition, the composition of this complex substance is mostly unknown and their physical state leads to further difficulties for physico-chemical testing: It is (mostly) solid(ish), extremely viscous resins.
Standard tests for partition coefficient endpoint are intended for single substances and are not appropriate for such complex substances.
A feasibility study has been conducted on the test item in order to determine the more suitable standard method to determine the partition coefficient range of the test item.
Two approaches, based on the application of the OECD 117 method, were not applicable due to the very low response of the test item with the HPLC detectors tested (Diode Array Detector and Mass Spectrometry).
Note that the application of other standard methods (such as OECD 123) is limited to the low pourcentage of constituents visible by GC/FID (only about 24% according to internal data, ie. quantification of all detected constituents by internal standard and correction with correction factors).
Finally the application of the conventional Log Pow determination methods is limited due to the limited knowledge of composition of the test item. - Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- April to December 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Feasibility study to demonstrate the technical issue in the determination of the partition coefficient of the substance using standard methods
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The very complex nature of the test item (UVCB, very viscous, composed of about 80-90% of unknown constituents) make its log Pow determination very challenging. Various approaches were considered in this study to evaluate different methodologies that could be applied for the determination of the Partition Coefficient n-octanol/water (log Pow) of the test item and to establish the feasibility of the study.
The application of the OECD 117 method : "Partition Coefficient (n-octanol/water), HPLC method" was tested. The analytical system used was composed of an HPLC system coupled firstly to a Diode Array Detector and secondly to a Mass Spectrometer. - GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- high-performance liquid chromatography
- mass spectrometry
- other: Diode Array Detector
- Remarks on result:
- not determinable because of methodological limitations
- Remarks:
- The application of the conventional Log Pow determination methods is not possible with this test item (extremely viscous resinous UVCB substance) due to the nature of the substance and the limited knowledge of its composition.
- Conclusions:
- The feasibility study showed that, under the experimental conditions tested, no reliable range of logKow can be determined using OECD 117 method.
Considering the results obtained in this study, we can only anticipate that some constituents of the substance have a logKow > 5.
Therefore, the substance has potential for bioaccumulation. - Executive summary:
Two strategies for the determination of the partition coefficient n-octanol/water were assessed based on the application of the OECD 117 method.
This study shows that the standard method is not applicable due to the very low response of the test item with the HPLC detectors tested (Diode Array Detector and Mass Spectrometry).
Finally, this feasibility study confirms that none of the approaches investigated allow to provide an accurate log P value of the test item. It can be concluded that the application of the conventional Log Pow determination methods is not possible with this test item (UVCB, very viscous resin, composed of about 80-90% of unknown constituents) due to the limited knowledge of its composition, i.e. only a limited part of the composition of the substance was detected and quantifiable using the conventional detectors.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- run on 2017
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction : The values obtained on known constituents of the substance are not experimental results, however the QSAR model is recommended by the ECHA guidance document on information requirements, is well documented with regard to validation parameters according to OECD principles. Moreover, the constituents of the substance are fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- >= 4.8 - <= 7.05
- Remarks on result:
- other: Temperature and pH not provided (QSAR estimation)
- Remarks:
- Range of logKow estimated on a the known constituents of the substance (11% of the substance)
- Conclusions:
- Log Kow of known constituents of the substance were estimated to be between 4.8 and 7.05 (estimated by QSAR)
The substance should have potential for bioaccumulation and it shall also be taken into account for PBT assessment. - Executive summary:
The partition coefficient of the known constituents of the substance were estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The constituents of the substance are within the applicability domain (MW, descriptors).
The calculated results were log Kow between 4.8 and 7.05, with a standard deviation provided by the model of 0.48.
Referenceopen allclose all
1. Feasibility by an HPLC-DAD Method
The first observations were that the test item response with this detector was very low even if the test item concentration (100 mg/L) and the injection volume selected (300 µL) were quite high compared to those usually employed. Nevertheless a few chromatographic peaks can be observed. By comparison with the reference compounds, the log Kow of the test item constituents can be estimated. A peak was observed at a retention time, which corresponds to a log Pow around 5.
It has to be reminded that this log Pow estimation might correspond to a minor constituent that lead to a detector response with a DAD. This constituent might not reflect the main composition of the test item.
In order to detect a higher proportion of the test item constituents, a test was conducted with a HPLC-MS method.
2. Feasibility with a HPLC-MS method
Once again, despite the high concentration of the test item, the signal intensities observed were very low compared to a blank injection as well as in ESI+ as in ESI-.
The log Pow values of the weak peaks observed can be estimated by a comparison with the retention times of compounds having a known logKow and that were injected with the same chromatographic method.
Finally a large mass of minor peaks were observed between 2 and 11 min, on both sides of the two "reference" compounds, i.e. tebuconazole with a logKow = 3.3 and propargite with a logKow = 5.8 eluted at 6.9 min and 8.8 min respectively using the same method.
=> Unfortunately, this HPLC-MS method did not allowed to detect a larger proportion of the test item constituents. The very low signal intensity observed is not exploitable for a complete and reliable OECD 117 study.
Temperature and pH values are not considered in this model.
The estimation is based on the non-ionised form of the molecule.
No Experimental Value Adjustment was made.
The molecular weight of the constituents are between 136.2 and 204.4 g/mol, hence within the estimation domain of the validation set (27.03 -991.15 g/mol), all the functional groups are included in the list of descriptors, and the occurence of each fragment is below the maximum number in the training/validation sets (Appendix D), such as:
|
|
Training Set |
Validation Set |
||
Fragment Descriptor |
Coef |
Max |
Number |
Max |
Number |
-CH3 [aliphatic carbon] |
0.5473 |
13 |
1401 |
20 |
7413 |
-CH2- [aliphatic carbon] |
0.4911 |
18 |
1083 |
28 |
7051 |
-CH [aliphatic carbon] |
0.3614 |
16 |
460 |
23 |
3864 |
=CH- or =C< [olefinc carbon] |
0.3836 |
10 |
239 |
10 |
1847 |
-tert Carbon [3 ot more carbon attach] |
0.2676 |
4 |
130 |
8 |
1381 |
Fused aliphatic ring unit correction |
-0.3421 |
8 |
41 |
8 |
684 |
=CH2 [olefinic carbon] |
0.5184 |
2 |
50 |
4 |
235 |
Description of key information
No range of logKow representative of the test item as a whole can be determined (neither with an experimental approach nor with an estimation approach).
Key value for chemical safety assessment
Additional information
A feasibility study was conducted to demonstrate the technical issue in the determination of the partition coefficient of the substance using standard methods.
Finally only a limited part of the composition of the substance was detected and quantifiable using the conventional detectors and the application of the standards Log Pow determination methods is limited due to the limited knowledge of composition of the test item.
In addition calculated values were provided on known constituents of the substance. However, only a range of logKow on a small part of the composition of the substance (about 11% of the composition) can be calculated using QSAR estimations.
Therefore it is considered that no range logKow representative of the whole test item can be determined (neither with an experimental approach nor with an estimation approach).
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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