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Diss Factsheets
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EC number: 213-044-2 | CAS number: 918-85-4
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- calculation
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 1. SOFTWARE
OASIS TIMES v.2.27.19
Name: Skin sensitization with autoxidation
Developer: Laboratory of Mathematical Chemistry, University "Prof. Assen Zlatarov, " 1
Yakimov Str., Bourgas 8010, BULGARIA
2. MODEL (incl. version number)
Skin sensitization with autoxidation v.21.26
3. SMILES USED AS INPUT FOR THE MODEL
CCC(C)(O)C=C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
i. Parameter domain:
Log(Kow):
range = [ -13.2 .. 15.4 ]
calculated: 1.58 (In domain)
MOL._WEIGHT:
range = [ 30 .. 738 ]Da
calculated: 100Da (In domain)
CONCLUSION:
The chemical fulfils the general properties requirements
ii. Structural fragment domain:
The following ACF are identified:
Fragments in correctly predicted training chemicals – 100.00%
Fragments in non-correctly predicted training chemicals – 0.00%
Fragments not present in the training chemicals – 0.00%
CONCLUSION:
The chemical is in the interpolation structural space
iii. Mechanistic domain:
Interpolation space
Domain result: N/A
Data source
Reference
- Reference Type:
- publication
- Title:
- Unnamed
- Year:
- 2 014
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May/July 2008
- Principles of method if other than guideline:
- TIMES-SS Skin sensitization with autoxidation
Model version: v. 21.26 - GLP compliance:
- no
Test material
- Reference substance name:
- 3-methylpent-1-en-3-ol
- EC Number:
- 213-044-2
- EC Name:
- 3-methylpent-1-en-3-ol
- Cas Number:
- 918-85-4
- Molecular formula:
- C6H12O
- IUPAC Name:
- 3-methylpent-1-en-3-ol
- Details on test material:
- - Name of test material (as cited in study report): 3-methyl-1-Penten-3-ol
Constituent 1
- Specific details on test material used for the study:
- SMILES: CCC(C)(O)C=C
Results and discussion
In vitro / in chemico
Results
- Key result
- Parameter:
- other: QSAR
- Remarks on result:
- other: QSAR calculation in domain; negative
Any other information on results incl. tables
TIMES-SS model aims to encode structure toxicity and structure metabolism relationships
through a number of transformations simulating skin metabolism and interaction of the
generated reactive metabolites with skin proteins. The skin metabolism simulator mimics
metabolism using 2D structural information. The autoxidation (abiotic oxidation) of
chemicals is also accounted for. A training set of diverse chemicals was compiled and their
skin sensitization potency assigned to one of three classes. These three classes were Strong,
Weak or Non sensitizing. The skin sensitization model was built as a composite of the
following submodels: 1. Skin metabolism Simulator: This mimics the metabolic fate of
parent chemical controlled by skin enzymes and thus the potential formation of protein
adducts with reactive agents. 2D structural information of parent chemicals is used to model
metabolism. Metabolic pathways are generated based on a set of hierarchically ordered
principal transformations including spontaneous reactions, enzyme-catalyzed Phase I and
Phase II drug metabolism reactions, and reactions with protein nucleophiles. The formation
of macromolecular immunogens was used to identify probable structural alerts in parent
chemicals or their metabolites. 2. COREPA (COmmon Pattern Recognition approach) 3D
QSARs for intrinsic reactivity of compounds having substructures associated with activity.
These models depend on both the structural alert and the rate of skin sensitization. Steric
effects around the active site, molecular size, shape, solubility, lipophilicity and electronic
properties are taken into account. These models generally may involve combinations of
molecular parameters or descriptors, which trigger (“fire”) the alerting group. A quantitative
structure-activity relationship (QSAR) system for estimating skin sensitization potency has
been developed which incorporates skin metabolism and considers the potential of parent
chemicals and/or their activated metabolites to react with skin proteins. The autoxidation
(abiotic oxidation) of chemicals is also accounted for. A training set of diverse chemicals was
compiled and their skin sensitization potency assigned to one of three classes. These three
classes were Strong, Weak or Non sensitizing.
The applicability domain of TIMES-SS model consists of the following layers:
1. General parametric requirements - includes ranges of variation of log KOW and MW. It
specifies in the domain only those chemicals that fall in the range of variation of the
MW and log Kow defined on the bases of the correctly predicted training set chemicals. This layer of the
domain is applied only on parent chemicals.
2. Structural domain - it is represented by the list of atom - centered fragments extracted
from the chemicals in the training set. The training chemicals were split into two
subsets: chemicals correctly predicted by the model and incorrectly predicted
chemicals. These two subsets of chemicals were used to extract characteristics
determining the "good" and "bad" space of the domain. Extracted characteristics were
split into three categories: unique characteristics of correct and incorrect chemicals
(presented only in one of the subsets) and fuzzy characteristics presented in both
subsets of chemicals. The target structure is also partitioned into atom-centered
fragments and when they present in the list of extracted atom-centered fragments from
the training set chemicals and satisfy the accepted thresholds the chemical is
categorized as belonging to the structural domain. The default thresholds for
classifying of chemicals to the structural domain of the current skin sensitization
model are:
· All extracted fragments to belong to the "good" domain ("Correct" = 100%)
· All fuzzy fragments are considered as part of the "good" domain
· No fragments belonging to "bad" domain ("Incorrect" = 0%)
· No unique fragment ("Unknown" = 0%)
Structural domain is applied on parent chemicals, only.
3. Mechanistic domain - in SS model it includes:
· Interpolation space: this stage of the applicability domain of the model holds only
for chemicals for which an additional COREPA model is required. It estimates the
position of the target chemicals in the population density plot built in the
parametric space defined by the explanatory variables of the model by making use
the training set chemicals. The accepted threshold of population density in the
current study is 10%. Chemicals with values below 10% are "Out of domain".
"N/A" is assigned when this type of sub-domain is not relevant to the structure and
will be not accounted in the total domain. "Unknown" is referred for the cases
when some parameters could not be calculated by any reason or for chemicals with
equivocal predictions (not reaching the probability threshold of the COREPA
model and reported in TIMES as Can't predict).
The mechanistic domain is applied on the parent structures and on their metabolites.
In order to belong to the model domain a target structure must meet the requirements of all the
domain layers.
The registrant considers this predication as valid because TIMES-SS was validated with 100 substances from the registrant's portfolio (Teubner et al., Regulatory Toxicology and Pharmacology 67 (2013) 468–485). All predictions that fullfilled all domain requirements were correct (Specificity 100%).
The QSAR program calculated a negative sensitization potential of the test substance. The substance is in domain of the system.
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
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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