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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 287-625-4 | CAS number: 85566-16-1
- 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
Endpoint summary
Administrative data
Description of key information
The test substance is assumed to be not skin sensitising, as deduced from a QSAR calculation and data on the structural analog isotridecanol
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in chemico
- Remarks:
- other: Calculation
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The QSAR result meets the conditions listed in REACH (EC 1906/2006) ANNEX XI 1.3.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May/July 2008
- Principles of method if other than guideline:
- TIMES-SS 2.27.13 - Skin sensitization v. 18.21 with autoxidation (structure-toxicity and structure-metabolism relationships)
- GLP compliance:
- no
- Type of study:
- other: Calculation QSAR
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The QSAR program calculated a negative sensitizing potential of the test substance. The substance is in domain of the system.
- Endpoint:
- skin sensitisation: in chemico
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Read-across based on mechanistic considerations and structural similarity
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Analogue substances are primarily sought based on mechanistic considerations, i.e. structural alerts for protein binding. The group of mechanistic analogues may then be subcategorized by organic functional groups or empirically based on chemical elements or structural similiarity.
- GLP compliance:
- no
- Key result
- Remarks on result:
- no indication of skin sensitisation
Referenceopen allclose all
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 (from 30 to 737 Da, in this study) and log Kow (from -13.2 to 15.4, in this study)
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 sensitizing potential of the test substance. The substance is in domain of the system.
The substance is considered a non sensitizer based on read across to the following substances:
CAS Number | Substance Name |
3913-02-8 | 2-butyloctan-1-ol |
3452-97-9 |
3,5,5-trimethylhexan-1-ol |
|
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
QSAR predictions for the target substance with either OASIS Times or the OECD toolbox both gave negative predictions for the skin sensitizing potential of C13-C15, alcohols, branched and linear. This matches the expectations for this group of chemical. For a substance to be a skin sensitizer it has to have the ability to react with proteins in the skin to form a covalent bond by reactions such as Michael-type reactions, SN2 reactions, SNAr reactions, acylation reactions and Schiff-base formation. However, as the only reactive group present is an alcohol, these reactions are not expected to occur.
This is supported by the short summary available of an intradermal assay in guinea pigs performed with CAS 27458 -92 -0 (BIBRA 1988). A group of 20 guinea pigs received an unspecified number of intradermal injections of a 1% mixture of the test substance (70% branched chain primary isomers of tridecanol and 30% pentadecanol) in liquid paraffin. One week later a 5% solution was topically applied (probably covered, 48 hr). A topical challenge with 0.1% of the same mixture in liquid paraffin (probably covered, 48 hr) given 2 weeks later produced no reactions.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Based on the available information the substance does not need to be classified for skin sensitisation, as in accordance with EU Classification, Labeling and Packaging of Substances and Mixtures (CLP) Regulation No. 1272/2008.
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.