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Diss Factsheets
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EC number: 680-102-5 | CAS number: 638-51-7
- 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
Eye irritation
Administrative data
- Endpoint:
- eye irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 15/10/2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE:
QSAR Turu 2, Tartu, 51014, Estonia http://www.molcode.com
2. MODEL (incl. version number) : QSAR model for Eye irritation (Draize test), Model 3.3.8
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL :
SMILES: CCCCCCON=O, not used for prediction
Other structural representation: 3D Mol file used for prediction
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: 4.Human health effects 4.9.Eye irritation/corrosion
- Unambiguous algorithm: QSAR model for Eye irritation (Draize test), Reference to QMRF: Q2-22-1-135 (http://qsardb.jrc.ec.europa.eu/qmrf/), attached separately
- Defined domain of applicability:
a) Descriptor domain
b) Stuctural domain
c) Mechanism domain
d) Metabolic domain: Hexyl nitrite is considered to be in the same metabolic domain as the molecules in the training set of the model due to the structural similarity.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The training set is not from one lab but a collection. However, it has been shown to be of reasonable quality, the significant statistical quality of the model support reliable predictions. Experimental data based on Draize tests are always difficult to model and interpret due the somewhat arbitrary evaluation of results as well as the individual response of test animals. The studied compound is relatively similar to the training set compounds, adding to certainty. The structural analogues were all evaluated correctly within the present model, strongly supporting consistency. Considering the dataset, model statistical quality and prediction reliability, a reliability score (Klimisch score) “2” could be assigned to the present prediction.The prediction reliability is estimated as 86 %
- Mechanistic interpretation: Overall, the eye irritation is known to have positive correlation with the polarity/water solubility of a compound. The key issues for an irritant are the transport from eye surface into the biophase, binding to the phospholipid membrane and possible binding to the receptor. In this range of compounds, the length of the alkyl chains together with the branching has a strong influence on the toxicity of the compound. The presence or absence of hydrogen bonding groups also has a significant effect.
5. APPLICABILITY DOMAIN
- Descriptor domain: All descriptor values for Hexyl nitrite fall in the applicability domain (training set value ±30%).
- Structural domain: Hexyl nitrite is structurally relatively similar to the model compounds. The training set contains compounds of similar size to the studied molecule.
- Mechanistic domain: Hexyl nitrite is structurally relatively similar to the model compounds. The training set contains compounds of similar size to the studied molecule.
- Similarity with analogues in the training set: Overall, the structural analogues from the model are relatively similar to the studied compound. The main structural feature is the ester functionality, apart from the saturated alkyl chains. The descriptor values of the analogues are close to those of the studied compound. The analogues are considered to be within the same mechanistic domain. All the analogues are very well estimated within the model. The following aspects have been considered for the selection and analysis of structural analogues:
Presence and number of common functional groups;
Presence and relevance of non-common functional groups;
Similarity of the ‘core structure’ apart from the (non-)common functional groups;
Potential differences due to reactivity;
Potential differences due to steric hindrance;
Presence of structural alerts;
Position of the double bonds;
Presence of stereoisomers.
6. ADEQUACY OF THE RESULT
6.1Regulatory purpose:
The present prediction may be used for preparing the REACH Joint Registration Dossier on the Substance(s) for submission to the European Chemicals Agency (“ECHA”) as required by Regulation (EC) N° 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals ("REAC H") and as required by Biocide Product Directive 98/8/EC ("98/8/EC").
6.2 Approach for regulatory interpretation of the model result
The predicted result has been presented in the formats directly usable for the intended regulatory purposes, both the numeric value and the transferred (regulatory) scale values have been presented.
6.3 Outcome
See section 3.2(e) for the classification of the prediction in light of the regulatory purpose described in 6.1.
6.4 Conclusion
Considering the above, the predicted result can be considered adequate for the regulatory conclusion described in 6.1.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 405 (Acute Eye Irritation / Corrosion)
- GLP compliance:
- yes
Test material
Reference
- Name:
- Unnamed
- Type:
- Constituent
- Test material form:
- liquid
Test animals / tissue source
- Species:
- rabbit
- Strain:
- not specified
Test system
- Amount / concentration applied:
- TEST MATERIAL
- Amount(s) applied (volume or weight with unit): 0.1 ml (or weight equivalent) - Duration of treatment / exposure:
- 21 days of application
Results and discussion
In vivo
Results
- Irritation parameter:
- other: MMAS
- Time point:
- 21 d
- Score:
- ca. -3.08
- Max. score:
- 2.37
- Reversibility:
- not reversible
Applicant's summary and conclusion
- Interpretation of results:
- Category 1 (irreversible effects on the eye) based on GHS criteria
- Conclusions:
- The predicted value corresponds to “strong irritant” on the scale of “non irritant, weak irritant, moderate irritant, strong irritant, very strong irritant” in the framework of the model. The predicted value would correspond to the “Category 1” classification.
- Executive summary:
The predicted value corresponds to “strong irritant” on the scale of “non irritant, weak irritant, moderate irritant, strong irritant, very strong irritant” in the framework of the model.
Following the EU acute toxicity hazard categories and acute toxicity estimates (ATE) defining the respective categories according to Regulation (EC) No 1272/2008 on the classification, labelling and packaging of substances and mixtures (CLP Regulation) defined as:
Category 1 Category 2 No Category Irreversible eye effects - seriously damaging to eyes reversible eye effects - irritation to eyes no eye effects
The predicted value would correspond to the “Category 1” classification.
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.