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EC number: 289-860-8 | CAS number: 90028-67-4 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Evernia furfuracea, Usneaceae.
- 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
- 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:
- >= 1.58 - <= 6.52
- 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 1.58 and 6.52 (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 1.58 and 6.52, with a standard deviation provided by the model of 0.48.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Study period:
- 13 - 15 November 2017
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- unsuitable test system
- Justification for type of information:
- A study has been conducted according to OECD 117 leading to a result partially not reliable, i.e. more than 30% of the substance has a logKow < 0.3 while the substance is know to be insoluble in water. In addition, % area is not necessarily correlated to absolute concentration 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/DAD are representative of the whole substance. Therefore this conventional standard test for partition coefficient endpoint is considered as not appropriate for such complex substances.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: Regulation (EU) No 2016/266 of 7 December 2015, Method A.24 “Partition coeffi-cient(n-octanol/water), high performance liquid chromatography (HPLC) method”.
- Version / remarks:
- 2015/2016
- Deviations:
- no
- Principles of method if other than guideline:
- not applicable
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected on 13-14 October 2014 / signed on 08 April 2015
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- < 0.3
- Temp.:
- 25 °C
- pH:
- ca. 6.11
- Remarks on result:
- not determinable because of methodological limitations
- Remarks:
- Peak 1, 2, 3 corresponding to about 30% of the peak area (mean of three measurements). For peak 1 and 2, the retention time of peak 1 and 2 is lower than the retention time of thiourea, which was used for the determination of the dead time of the method. therefore log Kow was not calculable (k is negative). So the log POW of peak 1, 2 and 3 is stated as < 0.3. As the calculated log POW of peak 3 lay below the lowest log POW of the reference items (2-Butanone with log POW 0.3), the log POW of this peak is stated as < 0.3.
- Type:
- log Pow
- Partition coefficient:
- 1.404
- Temp.:
- 25 °C
- pH:
- ca. 6.11
- Remarks on result:
- other:
- Remarks:
- peak 4 corresponding to about 4.57% of the peak area (mean of three measurements).
- Type:
- log Pow
- Partition coefficient:
- 1.787
- Temp.:
- 25 °C
- pH:
- ca. 6.11
- Remarks on result:
- other:
- Remarks:
- peak 5 corresponding to about 5.78% of the peak area (mean of three measurements).
- Type:
- log Pow
- Partition coefficient:
- 2.308
- Temp.:
- 25 °C
- pH:
- ca. 6.11
- Remarks on result:
- other:
- Remarks:
- peak 6 corresponding to about 1.21% of the peak area (mean of three measurements).
- Type:
- log Pow
- Partition coefficient:
- 2.602
- Temp.:
- 25 °C
- pH:
- ca. 6.11
- Remarks on result:
- other:
- Remarks:
- peak 7 corresponding to about 32.11% of the peak area (mean of three measurements).
- Type:
- log Pow
- Partition coefficient:
- 2.802
- Temp.:
- 25 °C
- pH:
- ca. 6.11
- Remarks on result:
- other:
- Remarks:
- peak 8 corresponding to about 16.65% of the peak area (mean of three measurements).
- Type:
- log Pow
- Partition coefficient:
- 3.801
- Temp.:
- 25 °C
- pH:
- ca. 6.11
- Remarks on result:
- other:
- Remarks:
- peak 9 corresponding to about 8.09% of the peak area (mean of three measurements).
- Type:
- log Pow
- Partition coefficient:
- 4.631
- Temp.:
- 25 °C
- pH:
- ca. 6.11
- Remarks on result:
- other:
- Remarks:
- peak 10 corresponding to about 1.58% of the peak area (mean of three measurements).
- Executive summary:
The partition coefficient of the test substance was measured according to the OECD 117/EU A8 guideline, HPLC method. The system was calibrated with eight different reference substances.
The correlation log K / log POWwas used for the calculation of the log POWof the constituents of test item visible by HPLC-DAD.
Correlation log k/Log POW is good (r² = 0.9766).
Due to the fact that the retention time of peak 1 and 2 lay below the retention time of thiourea (log POWis not calculable) and the calculated log POWof peak 3 was lower than the lowest log POWof the reference items (2-Butanone with log POW0.3) the log POWof these peaks is stated as < 0.3.
Based on peak area, the peaks showing a logKow < 0.3 correspond to about 30% of detected peaks. 68.4% of detected peaks show a logKow between 1.4 and 3.80 and one peak of 1.6% has a logKow at about 4.6.
Note that % area is not necessarily correlated to absolute concentration 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/DAD are representative of the whole substance.
- 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 constituents which are mostly unkown and its physical state leads to difficulties for physico-chemical testing: It is described as a dark brown sticky high viscous resin.
A GLP study has been conducted on a similar substance, the Oakmoss concrete according to OECD 117 showing that this method is not appropriate for such complex substances (three peaks of the test item corresponding to more than 30% of the peak area have a logKow < 0.3 while the substance is mainly insoluble 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/DAD are representative of the whole substance.
Moreover 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 (HPLC or GC/FID do not allow to detect the totality of the test item constituents). 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. - Reason / purpose for cross-reference:
- data waiving: supporting information
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 124.14 and 344.32 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 |
-COOH [acid, aliphatic attach] | -0,6895 | 3 | 126 | 3 | 672 |
-tert Carbon [3 or more carbon attach] | 0,2676 | 4 | 130 | 8 | 1381 |
Fused aliphatic ring unit correction | -0,3421 | 8 | 41 | 8 | 684 |
Aromatic carbon | 0,294 | 24 | 1790 | 30 | 8792 |
-O- [oxygen, one aromatic attach] | -0,4664 | 3 | 203 | 5 | 1770 |
-OH [hydroxy, aromatic attach] | -0,4802 | 3 | 193 | 4 | 611 |
Ortho-Hydroxy to misc. -C(=O)- correction | 0,777 | 2 | 11 | 2 | 82 |
-C(=O)- [carbonyl, aliphatic attach] | -1,5586 | 2 | 54 | 2 | 241 |
-C(=O)O [ester, aromatic attach] | -0,7121 | 2 | 88 | 2 | 414 |
ring reaction -> -OH ortho to ester | 1,2556 | 1 | 20 | 1 | 13 |
-C(=O)- [carbonyl, one aromatic attach] | -0,8667 | 2 | 51 | 2 | 232 |
-C(=O)- [carbonyl, olefinic attach] | -1,27 | 2 | 43 | 2 | 401 |
-Cl [chlorine, aromatic attach] | 0,6445 | 6 | 318 | 10 | 1483 |
-CHO [aldehyde, aromatic attach] | -0,2828 | 1 | 13 | 1 | 54 |
Results:
Reference item:
For each reference item, the retention times, the calculated capacity factors k, logk and log Kow were presented in the following table:
Compound | Mean Retention Time (min) | k | log k | log POW |
Thiourea | 1,392 | 0 | ||
2-Butanone | 1,833 | 0,3174 | -0.4985 | 0.30 |
Benzylalcohol | 2,157 | 0,5499 | -0.2597 | 1.10 |
Acetophenone | 2.649 | 0,9032 | -0.0442 | 1.70 |
Nitrobenzene | 3,117 | 1,2395 | 0.0932 | 1.90 |
Benzene | 4.358 | 2,1317 | 0.3287 | 2.10 |
Toluene | 6.743 | 3,8452 | 0.5849 | 2.70 |
Naphtalene | 9.251 | 5.6475 | 0.7519 | 3.60 |
Phenanthrene | 21.985 | 14.7968 | 1.1702 | 4.50 |
Dead time is 1.392 ± 0.000 minutes, with RSD 0.006%.
The RSD of the retention times of the reference items lay all below 0.5 %.
Equation of the regression:
log k = 0.4069 * log POW – 0.6446 with a coefficient of determination r2 = 0.9766
Test item:
Retention Times Test Item
Measurement |
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
RT 6 |
|
min. |
min. |
min. |
min. |
min. |
min. |
Mean of three measurements |
1.156 |
1.297 |
1.717 |
2.567 |
3.075 |
4.133 |
Standard Deviation |
0.005 |
0.005 |
0.000 |
0.000 |
0.000 |
0.000 |
Measurement |
RT 7 |
RT 8 |
RT 9 |
RT 10 |
|
|
|
min. |
min. |
min. |
min. |
|
|
Mean of three measurements |
5.003 |
5.747 |
12.497 |
25.567 |
|
|
Standard Deviation |
0.005 |
0.010 |
0.005 |
0.014 |
|
Capacity Factor, log Capacity Factor, log POW of test Item peaks were provided in the report.
log POWwas calculated from the capacity factor as follows:
log POW= (log K + 0.6446) / 0.4069
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 constituents which are mostly unkown and its physical state leads to difficulties for physico-chemical testing: It is described as a dark brown sticky high viscous resin.
A GLP study has been conducted on a similar substance, the Oakmoss concrete, according to OECD 117 showing that this method is not appropriate for such complex substances (three peaks of the test item corresponding to more than 30% of the peak area have a logKow < 0.3 while the substance is mainly insoluble 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/DAD are representative of the whole substance.
Moreover 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 (HPLC or GC/FID do not allow to detect the totality of the test item constituents). 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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