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Diss Factsheets
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EC number: 947-304-8 | 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 contains a large number of constituents, which are mostly unkown but which have different solubility (often low solubility) and volatility. In addition its physical state leads to difficulties for physico-chemical testing: It is described as a dark green resinous material.
A GLP study has been conducted on similar substances (labdanum resinoid, for example and other resinoids) according to OECD 117 showing that this method is not applicable for such complex substances (the major peak of labdanum resinoid detected with a logKow < 0.3 while the substance is mainly not soluble in water or a very low response of test item with the HPLC detectors tested (Diode Array Detector and Mass Spectrometry) was obtained on other resinoids).
In addition, the physical state and the limited knowledge of the composition of such substances lead to technical issues to quantify the substance dissolved in water or in octanol media (GC/FID does not allow to detect the totality of the test item constituents). Then OCDE 107 and 123 are also considered as not appropriate.
That was reported in a feasibility study conducted on other resinoids.
Therefore conventional standard tests for partition coefficient endpoint intended for single substances are considered as not appropriate for such complex substances.
That is why the test has been waived for the registered substance. - 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:
- >= -0.14 - <= 9.7
- Remarks on result:
- other: Temperature and pH not provided (QSAR estimation)
- Remarks:
- Range of logKow estimated on a the known constituents of the substance
- Conclusions:
- Log Kow of known constituents of the substance, representing a limited fraction of the composition, were estimated to be between -0.19 and 7.12 (estimated by QSAR)
- 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 test item were within the applicability domain (MW, descriptors).
This range of logKow was estimated between -0.19 and 7.12, with a standard deviation provided by the model of 0.48.
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 126.11 and 204.36 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 |
=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 |
-OH [hydroxy, aliphatic attach] | -1,4086 | 6 | 187 | 9 | 1525 |
-C(=O)O [ester, aliphatic attach] | -0,9505 | 3 | 113 | 6 | 1178 |
=CH2 [olefinic carbon] | 0,5184 | 2 | 50 | 4 | 235 |
-OH [alcohol, olefinic attach] | -0,8855 | 2 | 6 | 2 | 92 |
-C(=O)- [carbonyl, olefinic attach] | -1,27 | 2 | 43 | 2 | 401 |
-O- [oxygen, two olefinic attach] | -0,35 | 0 | 4 | 1 | 15 |
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, which contains a large number of constituents, which are mostly unkown but which have different solubility (often low solubility) and volatility. In addition the physical state of such complex substances leads to difficulties for physico-chemical testing: fir balsam resinoid is described as a dark green resinous material.
A study has been conducted according to OECD 117 on other resinoids, which lead to a non reliable result (logKow < 0.3 while the substance is mainly insoluble in water), showing that this method is not applicable for such complex substances. In addition, the physical state and the limited knowledge on the composition of such substances lead to technical issues to quantify the substance dissolved in water or in octanol media. Then OCDE 107 and 123 are also considered as not appropriate.
Finally conventional standard tests for partition coefficient endpoint intended for single substances are considered as not appropriate for such complex substances.
That is why the test has been waived for the registered substance.
In addition calculated values were provided on known constituents of the substance. However, only a range of logKow on a limited part of the composition of the substance 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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