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EC number: 947-375-5 | 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
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- run on 2018
- 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
- 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:
- >= -5.12 - <= 0.16
- Remarks on result:
- other: Temperature and pH not provided (QSAR estimation)
- Remarks:
- Range of logKow estimated on a the known constituents of the substance
- Executive summary:
When the constituents of the substance were sufficiently known and were within the applicability domain (MW, descriptors), 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.
Log Kow of these constituents were estimated to be between -5.12 and 0.16 (estimated by QSAR) but this range is not representative of the major part of the substance.
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
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 46.0684 and 342.2965 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 & Correction Factor 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 | |
-COOH [acid, aliphatic attach] | -0,6895 | 3 | 126 | 3 | 672 | |
Aromatic carbon | 0,294 | 24 | 1790 | 30 | 8792 | |
-C(=O)- [carbonyl, aliphatic attach] | -1,5586 | 2 | 54 | 2 | 241 | |
-OH [hydroxy, aliphatic attach] | -1,4086 | 6 | 187 | 9 | 1525 | |
-O- [oxygen, aliphatic attach] | -1,2566 | 5 | 108 | 12 | 1235 | |
C-O-C-O-C Structure correction | 0,5036 | 3 | 24 | 4 | 270 | |
Multi-alcohol correction | 0,4064 | 1 | 97 | 1 | 499 | |
HO-CH-C(-O-)-CH-OH structure correction | 1,0649 | 1 | 20 | 3 | 133 | |
HO-CH-C(-OH)-CH-OH structure correction | 0,5944 | 2 | 19 | 4 | 98 | |
-O-C(-OH)-C-OH structure correction | 0,2248 | 1 | 3 | 1 | 2 | |
-O-C(-C-HO)-C-O- structure correction | 0,85 | 2 | 3 | 3 | 55 | |
HO-C-C(=O)-C-OH structure correction | 2,0476 | 1 | 8 | 1 | 11 | |
HO-C-C(-OH)-C(=O)- structure correction | 1,2 | 1 | 2 | 1 | 2 | |
-N< [aliphatic attach] | -1,8323 | 4 | 308 | 6 | 2304 | |
-N [aliphatic N, one aromatic attach] | -0,917 | 3 | 541 | 5 | 2687 | |
-C(=O)N- [aromatic attach] | 0,1599 | 2 | 128 | 3 | 847 | |
-NC(=O)N- [urea] | 1,0453 | 2 | 157 | 2 | 758 | |
Aromatic Nitrogen [5-member ring] | -0,5262 | 3 | 130 | 6 | 1746 | |
C [aliphatic carbon - No H, not tert] | 0,9723 | 3 | 242 | 11 | 1361 | |
HO-C-COOH (alcohol-acid carbon) | 0,3114 | 1 | 6 | 1 | 8 | |
-NH- [aliphatic attach] | -1,4962 | 4 | 416 | 5 | 2371 |
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
The substance is a complex mixture only partially known and its physical state leads to difficulties for physico-chemical testing: It is described as a black-brown pasty solid, mixture of porous clumps.
GLP studies according to OECD 117 have been conducted on other substances belonging to the same group of substance (UVCB sub-type 3, where the source is biological and the process is refinement, such as : exudates, resinoids and concretes that are well-known to be very difficult to analytically assess). These studies showed that this method was not appropriate for such complex substances (the study lead to one peak or to a significant part of the substance with a log Kow < 0.3 while the substance was not soluble in water). In addition, % Area is not necessarily correlated to absolute concentration in the substance if UV detection is used. Therefore we cannot guarantee the repartition of the logPow in the composition of the substance and that the results obtained by HPLC/UV-DAD are representative of the whole substance.
Moreover the physical state, the limited knowledge on the composition of the substance and the diverse nature of the constituents of the substance (proteins, lipids, sucroses,...) lead to technical issues to quantify the substance dissolved in water or in octanol media (HPLC do not allow to detect the totality of the test item constituents). Then OCDE 107 and 123 are also considered as not appropriate.
Finally as reported in the EU/OECD guidelines and in Chapter R.7a, v6.0, July 2017,R.7.1.8.3, the high performance liquid chromatography (HPLC) is applicable when the log Pow value falls within range 0 to 6 and the flask method is applicable when the log Pow value falls within range -2 to 4. Considering QSAR estimations on known constituents of the substance (EpiSuite estimations of logKow are between -5,12 and 0,16), we anticipate that a part of the constituents of the substance will be outside the applicability domain of the standard methods.
Therefore conventional standard tests for partition coefficient endpoint intended for single substances are considered as not appropriate for such complex substance. That is why the test has been waived for the registered substance.
Even if only a range of logKow on a limited part of the composition of the substance, not representative of the whole substance can be calculated using QSAR estimations, calculated values were provided on known constituents of the substance, when possible.
However 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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