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EC number: 639-655-8 | CAS number: 8016-38-4
- 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
Biodegradation in water: screening tests
Administrative data
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 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
- Remarks:
- Neroli Oil is a well-defined NCS (Natural Complex Substance), which is characterized to at least 90%. According to the NCS protocol, the assessment of the biodegradability of such Substances should preferably be based on a constituent approach as Ready biodegradation test have been developed for single substances. If more than 75% of the constituents of the NCS are readily biodegradable, the NCS itself is considered to be readily biodegradable as well.
- Justification for type of information:
- 1. SOFTWARE
VEGA (version 1.1.4)
2. MODEL (incl. version number)
VEGA Ready Biodegradability model (v1.0.9)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The SMILES notation is used to input (see attached QPRF).
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QPRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF
Cross-reference
- Reason / purpose for cross-reference:
- reference to same study
Data source
Reference
- Reference Type:
- other: QSAR Model
- Title:
- VEGA Ready Biodegradability model v1.0.9
- Author:
- https://www.vegahub.eu
- Year:
- 2 017
- Bibliographic source:
- Lombardo A, Pizzo F, Benfenati E, Manganaro A, Ferrari T, Gini G (2014). A new in silico classification model for ready biodegradability, based on molecular fragments. Chemosphere. 108.
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Version / remarks:
- Guidance on QSAR R.6
- Deviations:
- yes
- Remarks:
- QSAR model based on the OECD 301C Modified MITI (I) Test data and provides a qualitative evaluation (binary classification) of ready biodegradability properties.
- GLP compliance:
- no
Test material
- Reference substance name:
- (R)-p-mentha-1,8-diene
- EC Number:
- 227-813-5
- EC Name:
- (R)-p-mentha-1,8-diene
- Cas Number:
- 5989-27-5
- Molecular formula:
- C10H16
- IUPAC Name:
- 4-isopropenyl-1-methylcyclohexene
- Reference substance name:
- Linalool
- EC Number:
- 201-134-4
- EC Name:
- Linalool
- Cas Number:
- 78-70-6
- Molecular formula:
- C10H18O
- IUPAC Name:
- 3,7-dimethylocta-1,6-dien-3-ol
- Reference substance name:
- Pin-2(10)-ene
- EC Number:
- 204-872-5
- EC Name:
- Pin-2(10)-ene
- Cas Number:
- 127-91-3
- Molecular formula:
- C10H16
- IUPAC Name:
- 6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane
- Reference substance name:
- Linalyl acetate
- EC Number:
- 204-116-4
- EC Name:
- Linalyl acetate
- Cas Number:
- 115-95-7
- Molecular formula:
- C12H20O2
- IUPAC Name:
- 1,5-dimethyl-1-vinylhex-4-en-1-yl acetate
- Reference substance name:
- 3,7-dimethylocta-1,3,6-triene
- EC Number:
- 237-641-2
- EC Name:
- 3,7-dimethylocta-1,3,6-triene
- Cas Number:
- 13877-91-3
- Molecular formula:
- C10H16
- IUPAC Name:
- 3,7-dimethylocta-1,3,6-triene
- Reference substance name:
- p-menth-1-en-8-ol
- EC Number:
- 202-680-6
- EC Name:
- p-menth-1-en-8-ol
- Cas Number:
- 98-55-5
- Molecular formula:
- C10H18O
- IUPAC Name:
- p-menth-1-en-8-ol
- Reference substance name:
- 7-methyl-3-methyleneocta-1,6-diene
- EC Number:
- 204-622-5
- EC Name:
- 7-methyl-3-methyleneocta-1,6-diene
- Cas Number:
- 123-35-3
- Molecular formula:
- C10H16
- IUPAC Name:
- 7-methyl-3-methyleneocta-1,6-diene
- Reference substance name:
- Geranyl acetate
- EC Number:
- 203-341-5
- EC Name:
- Geranyl acetate
- Cas Number:
- 105-87-3
- Molecular formula:
- C12H20O2
- IUPAC Name:
- 3,7-dimethylocta-2,6-dien-1-yl acetate
- Reference substance name:
- Geraniol
- EC Number:
- 203-377-1
- EC Name:
- Geraniol
- Cas Number:
- 106-24-1
- Molecular formula:
- C10H18O
- IUPAC Name:
- 3,7-dimethylocta-2,6-dien-1-ol
- Reference substance name:
- 3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers
- EC Number:
- 230-597-5
- EC Name:
- 3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers
- Cas Number:
- 7212-44-4
- Molecular formula:
- C15H26O
- IUPAC Name:
- 3,7,11-trimethyldodeca-1,6,10-trien-3-ol
- Reference substance name:
- Nerol
- EC Number:
- 203-378-7
- EC Name:
- Nerol
- Cas Number:
- 106-25-2
- Molecular formula:
- C10H18O
- IUPAC Name:
- 3,7-dimethylocta-2,6-dien-1-ol
- Reference substance name:
- Farnesol
- EC Number:
- 225-004-1
- EC Name:
- Farnesol
- Cas Number:
- 4602-84-0
- Molecular formula:
- C15H26O
- IUPAC Name:
- 3,7,11-trimethyldodeca-2,6,10-trien-1-ol
- Reference substance name:
- Neryl acetate
- EC Number:
- 205-459-2
- EC Name:
- Neryl acetate
- Cas Number:
- 141-12-8
- Molecular formula:
- C12H20O2
- IUPAC Name:
- 3,7-dimethylocta-2,6-dien-1-yl acetate
- Reference substance name:
- Pin-2(3)-ene
- EC Number:
- 201-291-9
- EC Name:
- Pin-2(3)-ene
- Cas Number:
- 80-56-8
- Molecular formula:
- C10H16
- IUPAC Name:
- 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
- Reference substance name:
- Thuj-4(10)-ene
- EC Number:
- 222-212-4
- EC Name:
- Thuj-4(10)-ene
- Cas Number:
- 3387-41-5
- Molecular formula:
- C10H16
- IUPAC Name:
- 1-isopropyl-4-methylenebicyclo[3.1.0]hexane
- Reference substance name:
- Indole
- EC Number:
- 204-420-7
- EC Name:
- Indole
- Cas Number:
- 120-72-9
- Molecular formula:
- C8H7N
- IUPAC Name:
- 1H-indole
- Reference substance name:
- Methyl anthranilate
- EC Number:
- 205-132-4
- EC Name:
- Methyl anthranilate
- Cas Number:
- 134-20-3
- Molecular formula:
- C8H9NO2
- IUPAC Name:
- methyl 2-aminobenzoate
- Test material form:
- other: not applicable for in silico study
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Constituent 7
Constituent 8
Constituent 9
Constituent 10
Constituent 11
Constituent 12
Constituent 13
Constituent 14
Constituent 15
Constituent 16
Constituent 17
Results and discussion
% Degradationopen allclose all
- Key result
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks:
- Qualitative result
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- Based on the typical values, constituents totalling 93.4% of the composition of Neroli oil are readily biodegradable.
- Key result
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- In a worst-case scenario, if it is considered that the constituents for which no conclusions have been reached are non-readily biodegradable and are found at their highest concentration in the Substance, 5.5 % of the Substance will be non-readily biodegradable, constituents totalling 89.19% of the composition of Neroli oil are readily biodegradable.
Any other information on results incl. tables
No study was conducted on the NCS itself.
The Vega Ready Biodegradability model was used to predict the ready biodegradability of the constituents of the test item.
Full details are provided in the QPRF attached.
The results are summurized below :
Target Substance |
CAS Number |
Prediction |
d-Limonene |
5989-27-5 |
Readily Biodegradable
|
Linalool |
78-70-6 |
Readily Biodegradable
|
β-pinene |
127-91-3 |
Readily Biodegradable* |
Linalyl acétate |
115-95-7 |
Readily Biodegradable
|
Ocimene |
13877-91-3 |
Readily Biodegradable |
α-terpineol |
98-55-5 |
Readily Biodegradable |
Myrcene |
123-35-3 |
Readily Biodegradable |
Geranyl acetate |
105-87-3 |
Readily Biodegradable |
Geraniol |
106-24-1 |
Readily Biodegradable |
Nerolidol (trans) |
7212-44-4 |
Readily Biodegradable |
Nerol |
106-25-2 |
Readily Biodegradable |
Farnesol (trans trans) |
4602-84-0 |
Readily Biodegradable |
Neryl acetate |
141-12-8 |
Readily Biodegradable |
α-pinene |
80-56-8 |
Readily Biodegradable* |
Sabinene |
3387-41-5 |
Prediction not reliable
|
Indole |
120-72-9 |
Not classifiable: it is not possible to perform an assessment |
Methyl anthranilate |
134-20-3 |
Readily Biodegradable |
The identified constituents, totalling 93.4% (typical values) of the composition of the substance are readily biodegradable.
In a worst-case scenario, if it is considered that the constituents for which no conclusions have been reached are non-readily biodegradable and are found at their highest concentration in the Substance, 5.5 % of the Substance will be non-readily biodegradable. Therefore, 94.69% - 5.5 % = 89.19% of the Substance is still readily biodegradable.
Neroli Oil is considered as readily biodegradable.
|
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Interpretation of results:
- readily biodegradable
- Conclusions:
- Neroli oil is considered to be readily biodegradable.
- Executive summary:
Neroli oil is a well-defined NCS containing multiple constituents. The ready biodegradation of the substance has been assessed based on its constituents.
If more than 75% of the constituents of the NCS are readily biodegradable, the NCS itself is considered to be readily biodegradable as well. The ready biodegradability has been assessed using the Vega Ready Biodegradability model.
From 89.19% to 93.69% of the Substance is composed of constituents readily biodegradable. Therefore, Neroli Oil is considered as readily biodegradable.
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.