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Diss Factsheets
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EC number: 209-007-5 | CAS number: 552-22-7
- 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:
- in silico
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 6 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:
- 1. SOFTWARE
DEREK NEXUS - skin sensitisation
2. MODEL (incl. version number)
DEREK NEXUS version 6.0.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1=C(C(=CC(=C1C2=CC(=(C=C2C)OI)C(C)C)C)OI)C(C)C
- Molecular Mass: 549.9866
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
DEREK NEXUS predictive performance against a combined human dataset had an accuracy of 77 %.
DEREK NEXUS is a knowledge-based system that contains 90 alerts for skin sensitisation based on the presence of molecular substructures. LHASA has inserted validation comments for the skin sensitisation alerts.
The level of likelihood of a structure being sensitizing to skin is expressed in terms of:
Certain = There is proof that the proposition is true.
Probable = There is at least one strong argument that the proposition is true and there are no arguments against it.
Plausible = The weight of evidence supports the proposition.
Equivocal = There is an equal weight of evidence for and against the proposition.
The default of DEREK NEXUS for the level of likelihood, mentioning all alerts which are evaluated as being equivocal or greater was used in this assessment.
If a substance is predicted to be no skin sensitiser, DEREK NEXUS contains an expert-derived functionality to provide negative predictions for skin sensitization. This functionality further evaluates those compounds which do not fire any skin sensitisation alerts in DEREK NEXUS. The query compound is compared to a Lhasa reference set of Ames test or skin sensitisation data, producing the following outcomes:
- In compounds where all features in the molecule are found in accurately classified compounds from the reference set, a negative prediction is displayed: inactive.
- For those query compounds where features in the molecule are found in non-alerting skin sensitisers in the Lhasa reference set, the prediction remains negative and the misclassified features are highlighted to enable the negative prediction to be verified by expert assessment.
- In cases where features in the molecule are not found in the Lhasa reference set, the prediction remains negative and the unclassified features are highlighted to enable the negative prediction to be verified by expert assessment.
If a substance is predicted to be a skin sensitiser, its potency is predicted by DEREK NEXUS by calculating an EC3 value based on experimental data from the closest structurally-related substances (at least 3 substances should be present) using the following equation:
EC3Q = MWQ /(Σ ωNN / Σ TNN)
MW = molecular weight
T = Tanimoto similarity score
ω = weighting factor = (MWNN/EC3) x TNN
Q = query compound
NN = nearest neighbour
The EC3 is the estimated concentration needed to produce a stimulation index of 3.
5. APPLICABILITY DOMAIN
i. descriptor domain: if a substance activates an alert describing a structure activity relationship for skin sensitisation it can be considered to be within the applicablility domain. The aplicability of potency predictions may be judged, and modified, by the user based on the displayed data for nearest neighbours. If a compound dose not activate an alert or reasoning rule then Derek makes a negative prediction. The applicability of a negative prediction to the query compounds can be determined by an expert, if required, by investigating the presence (or absence) of misclassified and/or unclassified features.
ii. structural fragment domain: for skin sensitisation, which features multiple alerts believed to cover most of the mechanisms and chemical classes responsible for activity, “no alerts fired” may be extrapolated to a negative prediction. However, the substructure I-O could also not be found in the Lhasa skin sensitisation negative prediction dataset. Therefore, this prediction should be considered with caution.
iii. mechanism domain: as the prediction is “no alerts fired” none of the mechanisms for skin sensitisation is predicted to be applicable to this structure.
iv. metabolic domain: not relevant.
6. ADEQUACY OF THE RESULT
- The uncertainty of the prediction
The structure did not match any structural alerts or examples for skin sensitisation in DEREK, and the substructure I-O could not be found in the Lhasa skin sensitisation negative prediction dataset. Therefore, this prediction should be considered with caution.
The present prediction may be used for preparing the REACH Registration Dossier on the substance for submission to ECHA, as required by Regulation (EC) 1907/2006 and related amendments. The result is adequate to be used in a weight-of-evidence approach together with in chemico/in vitro studies to complete the endpoint skin sensitisation.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The potential for skin sensitisation of the test material was predicted with the in silico model DEREK NEXUS. In this assessment version 6.0.1 of DEREK NEXUS was used.
- GLP compliance:
- no
- Remarks:
- calculation method
- Type of study:
- other: calculation method using the in silico model DEREK NEXUS
- Justification for non-LLNA method:
- DEREK NEXUS is a knowledge-based system that contains 90 alerts for skin sensitisation based on the presence of molecular substructures. It has been found to provide valuable in silico predictions on skin sensitisation.
Test material
- Reference substance name:
- 5,5'-diisopropyl-2,2'-dimethylbiphenyl-4,4'-diyl dihypoiodite
- EC Number:
- 209-007-5
- EC Name:
- 5,5'-diisopropyl-2,2'-dimethylbiphenyl-4,4'-diyl dihypoiodite
- Cas Number:
- 552-22-7
- Molecular formula:
- C20H24I2O2
- IUPAC Name:
- 4-[4-(iodooxy)-2-methyl-5-(propan-2-yl)phenyl]-5-methyl-2-(propan-2-yl)phenyl hypoiodite
Constituent 1
- Specific details on test material used for the study:
- - Molecular weight: 549.9866
- SMILES: C1=C(C(=CC(=C1C2=CC(=C(C=C2C)OI)C(C)C)C)OI)C(C)C
Results and discussion
In vitro / in chemico
Results
- Key result
- Remarks on result:
- other: The test material is predicted to be not sensitising to the skin
Any other information on results incl. tables
DEREK NEXUS version 6.0.1 did not match the query structure with any structural alerts or examples for skin sensitisation. However, the query structure also contains features that were not found in the Lhasa skin sensitisation negative prediction dataset (unclassified). The test material is predicted to be not sensitising to the skin, but this prediction should be considered with care.
Applicant's summary and conclusion
- Interpretation of results:
- other: Not sensitising according to EU criteria
- Conclusions:
- DEREK NEXUS version 6.0.1 did not match the query structure with any structural alerts or examples for skin sensitisation. However, the query structure also contains features that were not found in the Lhasa skin sensitisation negative prediction dataset (unclassified). The test material is predicted to be not sensitising to the skin, but this prediction should be considered with care.
- Executive summary:
The potential for skin sensitisation of the test material was predicted with the in silico model DEREK NEXUS. In this assessment version 6.0.1 of DEREK NEXUS was used.
DEREK NEXUS version 6.0.1 did not match the query structure with any structural alerts or examples for skin sensitisation. However, the query structure also contains features that were not found in the Lhasa skin sensitisation negative prediction dataset (unclassified). The test material is predicted to be not sensitising to the skin, but this prediction should be considered with care.
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.