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EC number: 944-530-9 | CAS number: 84929-26-0
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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:
- >= 5.33 - <= 6.42
- Remarks on result:
- other: Temperature and pH not provided (QSAR estimation)
- Remarks:
- Range of logKow estimated on a the known constituents of the substance (13.5% of the substance)
- Conclusions:
- Log Kow of known constituents of the substance, representing 13% of the composition, were estimated to be between 5.33 and 6.42 (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 (only 13% of the composition) were estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The constituents of the test item were within the applicability domain (MW, descriptors).
This range of logKow was estimated between 5.33 and 6.42, with a standard deviation provided by the model of 0.48.
- 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 its 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.
The two first 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). The third strategy based on the application of the OECD 123 method and the quantification of the test item in both octanol and water phases by a GC-FID analytical method did not allow to detect the totality of the test item constituents.
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) makes the log Kow determination extremely difficult. The purpose of this feasibility study was to evaluate different methodologies that could be applied for the determination of the Partition of the test item. Various approaches were considered in this study and the results are presented in this report.
The two first strategies tested were the application of the OECD 117 method : "Partition Coefficient (n-octanol/water), HPLC method". The analytical system used was composed of an HPLC system coupled firstly to a Diode Array Detector and secondly to a mass spectrometer.
Then, another strategy is tested in order to consider the use of OECD 123 method and the analytical determination of the substance in water and in octanol phases by a GC-FID analytical method to determine the log Kow. - 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 or OECD 123 methods.
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:
Three strategies for the determination of the partition coefficient n-octanol/water were assessed.
The two first 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).
The third strategy based on the application of the OECD 123 method and the quantification of the test item in both octanol and water phases by a GC-FID analytical method did not allow to detect the totality of the test item constituents.
Finally, this feasibility study confirms that none of the three approaches investigated allows 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.
Referenceopen allclose all
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 214 .3 and 260.34 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 |
Aromatic carbon |
0.2940 |
24 |
1790 |
30 |
8792 |
Aromatic oxygen |
-0.0423 |
2 |
69 |
2 |
334 |
-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 |
C [aliphatic carbon-No H, not tert] |
0.9723 |
3 |
242 |
11 |
1361 |
-O- [oxygen, aliphatic attach] |
-1.2566 |
5 |
108 |
12 |
1235 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
3 |
113 |
6 |
1178 |
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 (100mg/L) and the injection volume selected (300µL) 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 large peak was observed at low retention time, some peaks were observed around a retention time corresponding to a log Pow around 4 and peaks were observed after a retention time corresponding to log Pow > 5.5.
It has to be reminded that these log Pow estimations might correspond to minor constituents that lead to a detector response with a DAD. These 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 10 min, on both sides of two "reference" compounds, i.e. tebuconazole with a logKow = 3.3 and propargite with a logKow = 5.8 eluted at 6.9min and 8.8 min respectively using the same method.
=> Unfortunately, this HPLC-MS method did not allow 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.
3. Applicability of the OECD 123 method
It can be observed that all the detectable chromatographic peaks are eluted between de C10 and the C40 reference peaks. The hydrocarbon index measured was 10.7 mg/L whereas the theoretical concentration was 61.75 mg/L. That means that only 10.70 / 61.75 = 17.3% of the test item is visible with this analytical technique.
Description of key information
No range of logKow representative of the test item 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. 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 13% 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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