Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 282-004-4 | CAS number: 84082-58-6 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Origanum majorana, Labiatae.
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 16 January - 2 February 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 adequate and reliable documentation / justification
- Justification for type of information:
- iSafeRat® High-Accuracy-Quantitative Structure-Activity Relationship (HA-QSAR) based on a holistic approach for predicting physicochemical and ecotoxicological endpoints: Water solubility
1. SOFTWARE
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.4
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8
3. IDENTIFIERS USED AS INPUT FOR THE MODEL
logKOW of the constituents predicted using the iSafeRat® Log KOW module with the molecular structure (SMILES code) as the input (see attached QPRF).
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- yes
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- A calculation method prediction was performed to assess the water solubility of the consituents of test item. This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the Guideline for Testing of Chemicals No. 105, "Water Solubility" adapted for testing as a mixture using the WAF method. The criterion predicted was the solubility in pure water in mg.L-1 at 25°C.
The water solubility of each constituent was determined using an algorithm based on Quantitative Structure-Property Relationship (QSPR) models which have been validated as QSAR models to be compliant with the OECD recommandations for QSAR modeling (OECD, 2004). The determination was performed using regression method in which validated log KOW values are plotted against the log of subcooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD 105 guideline or an adaptation of these. Further to this the water solubility of the WAF is determined by using a calculation method based on equilibrium thermodynamic principles. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- 1.53 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 1
- Key result
- Water solubility:
- 499 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 2
- Key result
- Water solubility:
- 245 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 3
- Key result
- Water solubility:
- 0.011 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 4
- Key result
- Water solubility:
- 0.646 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 5
- Key result
- Water solubility:
- 1.05 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 6
- Key result
- Water solubility:
- 62.5 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 7
- Key result
- Water solubility:
- 0.357 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 8
- Key result
- Water solubility:
- 121 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 9
- Key result
- Water solubility:
- 0.135 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 10
- Key result
- Water solubility:
- 0.401 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 11
- Key result
- Water solubility:
- 0.161 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 12
- Key result
- Water solubility:
- 63.3 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 13
- Key result
- Water solubility:
- 0.001 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 14
- Key result
- Water solubility:
- 0.592 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 15
- Key result
- Water solubility:
- 39.9 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 16
- Details on results:
- None
- Conclusions:
- The water solubility of 16 constituents of the test item is predicted as follows (mg test item/L):
Constituant 1: 1.53
Constituant 2: 499
Constituant 3: 245
Constituant 4: 0.0110
Constituant 5: 0.646
Constituant 6: 1.05
Constituant 7: 62.5
Constituant 8: 0.357
Constituant 9: 121
Constituant 10: 0.135
Constituant 11: 0.401
Constituant 12: 0.161
Constituant 13: 63.3
Constituant 14: 0.000691
Constituant 15: 0.592
Constituant 16: 39.9 - Executive summary:
A calculation method prediction was performed to assess the water solubility of the test item. This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 105, "Water Solubility" adapted for testing as a mixture using the WAF method. The criterion predicted was the solubility in pure water in mg.L-1 at 25°C.
The water solubility determination of the individual constituents of the mixture was performed using regression method in which validated log Kow values are plotted against the log of sub-cooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD 105 guideline or an adaptation of these. Further to this the water solubility of the WAF is determined by using a series of calculation steps using phase equilibrium thermodynamics.
Finally the water solubility of 16 components (covering more than 89% of the composition of the substance) has been determined to be between 0.000691 and 499 mg/L each at 25°C.
Reference
None
Description of key information
The apparent water solubilities of the constituents of the substance at ambient temperature (16 components covering more than 89% of the composition) were determined to be between 0.000691 and 499 mg/L each at 25°C (estimations based on valid QSAR estimations).
Key value for chemical safety assessment
Additional information
No study was conducted on the oil itself.
The test item is a natural complex substance (NCS). It is a mixture of several constituents, but 16 of them represent more than 89% of that mixture.
Water solubility of the 16 constituents of the test item were calculated using valid QSAR estimations.
Finally, apparent water solubility of each of these 16 constituents was reported below:
Constituent 1 : 1.53 mg/L at 25°C
Constituent 2 : 499 mg/L at 25°C
Constituent 3 : 245 mg/L at 25°C
Constituent 4 : 0.0110 mg/L at 25°C
Constituent 5 : 0.646 mg/L at 25°C
Constituent 6 : 1.05 mg/L at 25°C
Constituent 7 : 62.5 mg/L at 25°C
Constituent 8 : 0.357 mg/L at 25°C
Constituent 9 : 121 mg/L at 25°C
Constituent 10 : 0.135 mg/L at 25°C
Constituent 11 : 0.401 mg/L at 25°C
Constituent 12 : 0.161 mg/L at 25°C
Constituent 13 : 63.3 mg/L at 25°C
Constituent 14 : 0.000691 mg/L at 25°C
Constituent 15 : 0.592 mg/L at 25°C
Constituent 16 : 39.9 mg/L at 25°C
As the substance is an UVCB with constituents of different solubility, the global solubility of the substance will depend on the composition and the loading rate (with varying ratio of constituents in the dissolved phase). Therefore we reported the water solubility of the 16 components of the substance in the range between 0.000691 and 499 mg/L each at 25°C and no single key value was retained (nor calculated weighted WS nor worst-case).
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.