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EC number: 225-207-5 | CAS number: 4717-96-8
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR analysis
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- n/a
- Reliability:
- 1 (reliable without restriction)
- 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:
- 1. OECD Toolbox
2. OECD Toolbox (v. 3.4.0.17)
3. Input into model via CAS number / SMILES
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Workflow:
Profiling the structure ofMTHP (Tetrahydro-4-methyl-2H-pyran) from the chemical databases in the Toolbox produced positive results for:
- Aquatic toxicity classification by ECOSAR (primary grouping)
The following categories were therefore formed using this information
Mechanistic:
- Protein binding by OASIS v1.4
- Protein binding by OECD
- Protein binding potency
Sub-categorization
- Protein binding by OASIS v1.4
- Chemical elements (subcategorization)
- Similarity boundary
Organic function group similarity and protein binding categories were then combined to give a category that was both structurally and mechanistically similar so as to increase the robustness of the estimations, resulting in the group of 49 analogues.
5. APPLICABILITY DOMAIN
The target chemical, scopolamine met the applicability domain used to provide a read-across estimation
The applicability domain is defined by following scheme
a) Referential boundary:
The target chemical should be classified as No alert found by Protein binding by OASIS v1.4
b) Referential boundary:
The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY
c) Similarity boundary:
Target: CC1CCOCC1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
d) Parametric boundary:
The target chemical should have a value of log Kow which is >= 1.13
e) Parametric boundary:
The target chemical should have a value of log Kow which is <= 1.89
6. ADEQUACY OF THE RESULT
The prediction is based on 7 neighbours' values, 7 of them equal to prediction.
Prediction confidence is measured by the p-value = 7.81E-03 (strong confidence)
Data source
Reference
- Reference Type:
- other: Expert statement/QSAR
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- QSAR analysis
- GLP compliance:
- no
Test material
- Reference substance name:
- Tetrahydro-4-methyl-2H-pyran
- EC Number:
- 225-207-5
- EC Name:
- Tetrahydro-4-methyl-2H-pyran
- Cas Number:
- 4717-96-8
- Molecular formula:
- C6H12O
- IUPAC Name:
- 4-methyltetrahydro-2H-pyran
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- Refer to report 0312880-TOX4 attached
In vivo test system
Test animals
- Details on test animals and environmental conditions:
- n/a
Results and discussion
- Positive control results:
- n/a
In vitro / in chemico
Results
- Parameter:
- other:
- Remarks:
- QSAR OECD Toolbox analysis undertaken
- Vehicle controls validity:
- not examined
- Negative controls validity:
- not examined
- Positive controls validity:
- not examined
- Remarks on result:
- positive indication of skin sensitisation
- Other effects / acceptance of results:
- n/a
In vivo (LLNA)
- Cellular proliferation data / Observations:
- n/a
Any other information on results incl. tables
n/a
Applicant's summary and conclusion
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- It is recognised that corrosive properties do not preclude performing in silico assessments. For this reason, in silico assessment using the OECD Toolbox has been undertaken to assess the relevant data available for MTHP and similar chemicals.
In conclusion, the in silico estimates from the OECD Toolbox indicates that MTHP is predicted to be a devoid of skin sensitization potential based on protein binding, deemed to be an applicable domain. No further work is considered necessary in addressing this endpoint. Therefore, according to Annex I for Regulation (EC) 1272/2008 the active ingredient, MTHP has no obligatory labelling requirement for skin sensitization and is unclassified for this endpoint, however MTHP is classified as skin corrosion (Category 1A). - Executive summary:
It is recognised that corrosive properties do not preclude performing in silico assessments. For this reason, in silico assessment using the OECD Toolbox has been undertaken to assess the relevant data available for MTHP and similar chemicals.
In conclusion, the in silico estimates from the OECD Toolbox indicates that MTHP is predicted to be a devoid of skin sensitization potential based on protein binding, deemed to be an applicable domain. No further work is considered necessary in addressing this endpoint. Therefore, according to Annex I for Regulation (EC) 1272/2008 the active ingredient, MTHP has no obligatory labelling requirement for skin sensitization and is unclassified for this endpoint, however MTHP is classified as skin corrosion (Category 1A).
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