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EC number: 255-673-5 | CAS number: 42131-27-1
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
- Justification for type of information:
- CAESAR (VEGA)
1 Substance
1.1 CAS number 42131-27-1
1.2 EC number 255-673-5
1.3 Chemical name
IUPAC 11-Methyldodecyl 7-methyloctanoate
Other Octanoic acid, 7-methyl-, 11-methyldodecyl ester
Other Isotridecyl isononanoate
1.4 Structural formula
1.5 Structure codes
SMILES O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C
InChI InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3
Other
Stereochemical features N/A
2 General Information
2.1 Date of QPRF 20 April 2018
2.2 Author and contact details Envigo, Shardlow Business Park London Road, Shardlow, Derbyshire, DE72 2GD
3 Prediction
3.1 Endpoint (OECD Principle 1)
Endpoint Skin Sensitisation (None vs Sensitiser)
Dependent variable Classification as sensitiser or non-sensitiser
3.2 Algorithm (OECD Principle 2)
Model or submodel name Extension of the original CAESAR model for skin sensitisation (None vs Sensitiser) within VEGA 1.1.4
Model version 2.1.6
Reference to QMRF Not available
Predicted values (model result) Sensitiser
Predicted values (comments) According to VEGA's evaluation scheme the structure is a sensitizer but the result may be not reliable.
Input for prediction Smiles
Descriptor values Not provided
3.3 Applicability domain (OECD Principle 3)
Domains i. The predicted compound is into the Applicability Domain of the model.
ii. Strongly similar compounds with known experimental value in the training set have been found.
iii. Accuracy of prediction for similar molecules found in the training set is good.
iv. Similar molecules found in the training set have experimental values that agree with the predicted
value.
v. Descriptors for this compound have values inside the descriptor range of the compounds of the
training set.
vi. All atom centered fragment of the compound have been found in the compounds of the training
set.
Structural analogues i. Isopropyl myristate
ii. 4,4-Dimethyl-2-pentadecyl-1,3-oxazol-5(4H)-one
iii. 2-heptadecyl-4,4-dimethyl-4,5-dihydro-1,3-oxazol-5-one
iv. 4,4-dimethyl-2-nonadecyl-4,5-dihydro-1,3-oxazol-5-one
Consideration on structural analogues With 89.6% the average similarity of the four most structurally similar analogues to the query structure is considered high. All four of the structures are sensitizers, thus indicating high concordance with the query structure. Three of the four structures trigger an alert from the OASIS protein binding profiler for skin sensitisation in OECD Toolbox, whereas the target molecule does not show any alerts in the profiling. Furthermore, the metabolism predictions for these molecules show different pathways and again no alerts for the query structure. It is therefore assumed to be likely that mode of action followed by the three oxazolone structures is not relatable to the target compound.
3.4 The uncertainty of the prediction (OECD principle 4)
The models own statistics indicate high reliability in the prediction, with high similarity, recognition of all compound fragments in the training set, good concordance of results with measured data etc. However it is clear to the assessor that the nearest molecules in the dataset used for the prediction have considerably different properties and functional groups to the target compound.
An assessment of these differences using the profilers in the OECD QSAR Toolbox identifies alerts for the oxazolone containing structures compared with the target structure. Furthermore assessment of the predicted metabolism of these compounds has shown different routes to breakdown products again which the target molecule does not display any alerts for.
This indicates uncertainty in the results from the model.
The Isopropyl myristate is also predicted to be sensitising.
The Data matrix with this information in has been included in the printouts section below for reference.
3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
Not applicable since statistical model
4 Adequacy (Optional)
4.1 Regulatory purpose Skin sensitisation endpoint for assessing the skin sensitisation potential with in vitro and in silico methods according to ECHA Guidance, Chapter R.7a, 2016.
4.2 Approach for regulatory interpretation of the model result
Result is directly applicable since no conversion of the result is required.
4.3 Outcome The query structure is within the applicability domain of the model, and the prediction is made with good statistics, however due to concerns regarding the mode of action displayed by the similar structures in the training set, there is some uncertainty in the result.
4.4 Conclusion The prediction is not considered reliable and will not be considered with predictions from other models in a weight of evidence conclusion.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- - Principle of test:
QSAR prediciton of Skin senistisation
- Short description of test conditions: n/a
- Parameters analysed / observed: Skin senistisation
Test material
- Reference substance name:
- Isotridecyl isononanoate
- EC Number:
- 255-673-5
- EC Name:
- Isotridecyl isononanoate
- Cas Number:
- 42131-27-1
- Molecular formula:
- C22H44O2
- IUPAC Name:
- Isotridecyl isononanoate
Constituent 1
Results and discussion
In vitro / in chemico
Results
- Remarks on result:
- positive indication of skin sensitisation
Any other information on results incl. tables
CAESAR (VEGA) |
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1 |
Substance |
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1.1 |
CAS number |
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42131-27-1 |
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1.2 |
EC number |
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255-673-5 |
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1.3 |
Chemical name |
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IUPAC |
11-Methyldodecyl 7-methyloctanoate |
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Other |
Octanoic acid, 7-methyl-, 11-methyldodecyl ester |
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Other |
Isotridecyl isononanoate |
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1.4 |
Structural formula |
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1.5 |
Structure codes |
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SMILES |
O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C |
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InChI |
InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3 |
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Other |
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Stereochemical features |
N/A |
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2 |
General Information |
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2.1 |
Date of QPRF |
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20 April 2018 |
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2.2 |
Author and contact details |
Envigo, Shardlow Business Park London Road, Shardlow, Derbyshire, DE72 2GD |
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3 |
Prediction |
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3.1 |
Endpoint (OECD Principle 1) |
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Endpoint |
Skin Sensitisation (None vs Sensitiser) |
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Dependent variable |
Classification as sensitiser or non-sensitiser |
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3.2 |
Algorithm (OECD Principle 2) |
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Model or submodel name |
Extension of the original CAESAR model for skin sensitisation (None vs Sensitiser) within VEGA 1.1.4 |
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Model version |
2.1.6 |
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Reference to QMRF |
Not available |
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Predicted values (model result) |
Sensitiser |
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Predicted values (comments) |
According to VEGA's evaluation scheme the structure is a sensitizer but the result may be not reliable. |
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Input for prediction |
Smiles |
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Descriptor values |
Not provided |
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3.3 |
Applicability domain (OECD Principle 3) |
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Domains |
i. |
The predicted compound is into the Applicability Domain of the model. |
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ii. |
Strongly similar compounds with known experimental value in the training set have been found. |
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iii. |
Accuracy of prediction for similar molecules found in the training set is good. |
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iv. |
Similar molecules found in the training set have experimental values that agree with the predicted value. |
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v. |
Descriptors for this compound have values inside the descriptor range of the compounds of the training set. |
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vi. |
All atom centered fragment of the compound have been found in the compounds of the training set. |
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Structural analogues |
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Consideration on structural analogues |
With 89.6% the average similarity of the four most structurally similar analogues to the query structure is considered high. All four of the structures are sensitizers, thus indicating high concordance with the query structure. Three of the four structures trigger an alert from the OASIS protein binding profiler for skin sensitisation in OECD Toolbox, whereas the target molecule does not show any alerts in the profiling. Furthermore, the metabolism predictions for these molecules show different pathways and again no alerts for the query structure. It is therefore assumed to be likely that mode of action followed by the three oxazolone structures is not relatable to the target compound.
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3.4 |
The uncertainty of the prediction (OECD principle 4) |
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The models own statistics indicate high reliability in the prediction, with high similarity, recognition of all compound fragments in the training set, good concordance of results with measured data etc. However it is clear to the assessor that the nearest molecules in the dataset used for the prediction have considerably different properties and functional groups to the target compound. An assessment of these differences using the profilers in the OECD QSAR Toolbox identifies alerts for the oxazolone containing structures compared with the target structure. Furthermore assessment of the predicted metabolism of these compounds has shown different routes to breakdown products again which the target molecule does not display any alerts for. This indicates uncertainty in the results from the model. The Isopropyl myristate is also predicted to be sensitising. The Data matrix with this information in has been included in the printouts section below for reference.
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3.5 |
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5) |
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Not applicable since statistical model |
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4 |
Adequacy (Optional) |
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4.1 |
Regulatory purpose |
Skin sensitisation endpoint for assessing the skin sensitisation potential with in vitro and in silico methods according to ECHA Guidance, Chapter R.7a, 2016. |
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4.2 |
Approach for regulatory interpretation of the model result |
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Result is directly applicable since no conversion of the result is required. |
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4.3 |
Outcome |
The query structure is within the applicability domain of the model, and the prediction is made with good statistics, however due to concerns regarding the mode of action displayed by the similar structures in the training set, there is some uncertainty in the result. |
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4.4 |
Conclusion |
The prediction is not considered reliable and will not be considered with predictions from other models in a weight of evidence conclusion. |
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Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The query structure is within the applicability domain of the model, and the prediction is made with good statistics, however due to concerns regarding the mode of action displayed by the similar structures in the training set, there is some uncertainty in the result.
The prediction is not considered reliable and will not be considered with predictions from other models in a weight of evidence conclusion.
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