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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
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- 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:
- Acute Oral Toxicity of Isotridecyl isononanoate - TOPKAT
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
CAS 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 26 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 Acute oral toxicity
Dependent variable Oral rat LD50 -log10(mol/kg)
3.2 Algorithm (OECD Principle 2)
Model or submodel name BIOVIA (TOPKAT) toxicity prediction model – Rat Oral LD50
Model version 4.5
Reference to QMRF The corresponding QMRF with the identifier Q51-54-55-502 is available at http://qsardb.jrc.it/qmrf/index.jsp.
Predicted values (model result) Default model: LD50 = 16.838 g/kg bw
Extended model: LD50 = 21.136 g/kg bw
Predicted values (comments) The extended model contains a number of identified data points from published literature in addition to those already used by the software. In this instance, the nearest identified structures were the same for both models. While the extended model is considered reliable, was a worst case conservative estimate, the lowest of the two values is used for this assessment. The full printouts for both results and the model extension criteria are provided below.
Input for prediction Smiles
Descriptor values Descriptor Value
LogP 8.45
Molecular weight (g/mol) 340.584
Number of hydrogen bond donors 0
Number of hydrogen bond acceptors 2
Number of rotatable bonds in the molecule 18
The fraction of polar surface area over the total molecular surface area 0.06
ECFP_6: Unitless Extended-connectivity fingerprint with a maximum length of 6 bonds Not applicable
FCFP_6 Unitless Functional class fingerprint with a maximum length of 6 bonds Not applicable
MDL Public Keys Unitless Fingerprint based on the MDL public keys Not applicable
3.3 Applicability domain (OECD Principle 3)
Domains i. All properties and OPS components are within expected ranges.
ii. All fingerprint features of the query molecule are found in the training set
iii. Considerations on the mechanism domain are not applicable since statistical model
Structural analogues i Octadecanoic acid; butyl ester
ii Azelaic acid; dihexyl ester
iii. Oleic acid; 2;3-epoxypropyl ester
iv. 9;10 epoxystearic acid; allyl ester
Consideration on structural analogues With 56% the average similarity of the four most similar structures to the query structure is considered moderate. Predicted and experimental values of similar structures vary by a factor of up to 1.68 (2.24 extended) which is below a default factor of 10 often used in traditional risk assessment of environmental chemicals to compensate for uncertainties*.Hence concordance between predicted and actual value is High.
3.4 The uncertainty of the prediction (OECD principle 4)
As there is only moderate similarity of structural analogues in the prediction, this may indicate some uncertainty in the prediction. However, accuracy and concordance of the measured and predicted results for the similar structures affords some confidence in the prediction.
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 Acute toxicity endpoint for REACh registration.
4.2 Approach for regulatory interpretation of the model result
Unit conversion not required for the non-extended results as these are reported as g/kg body weight.
For the extended results, the following calculation:
power (10, -TOPKAT_Rat_Oral_LD50)*molecular weight
(g/mol)
4.3 Outcome The predicted acute toxicity LD50 of 16.838 g/kg is greater than the thresholds for classification under CLP and GHS.
4.4 Conclusion There is some uncertainty in the prediction due to the moderate similarity of structural analogues. Confidence can be taken howver from the the identified accuracy and concordance of the measured and predicted results for the similar structures.
Therefore, the result is considered reliable, however, application of further QSAR models is recommended to create a weight of evidence.
*Stedeford, T.; Zhao, Q.J.; Dourson, M.L.; Banasik, M.; Hsu, C.H. The application of non-default uncertainty factors in the US EPA’s Integrated Risk Information System (IRIS). Part I: UFL, UFS, and “Other uncertainty factors”. J. Environ. Sci. Heal. C 2007, 25, 245–279.
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 - TOPKAT
- Short description of test conditions: n/a
- Parameters analysed / observed: 2 methods of LD50 prediciton
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
Effect levelsopen allclose all
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 16 838 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: Non extended model
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 21 136 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: extened model
Any other information on results incl. tables
Acute Oral Toxicity of Isotridecyl isononanoate - TOPKAT |
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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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CAS |
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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26 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 |
Acute oral toxicity |
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Dependent variable |
Oral rat LD50 -log10(mol/kg) |
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3.2 |
Algorithm (OECD Principle 2) |
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Model or submodel name |
BIOVIA (TOPKAT) toxicity prediction model – Rat Oral LD50 |
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Model version |
4.5 |
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Reference to QMRF |
The corresponding QMRF with the identifier Q51-54-55-502 is available at http://qsardb.jrc.it/qmrf/index.jsp. |
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Predicted values (model result) |
Default model: LD50= 16.838 g/kg bw Extended model: LD50= 21.136 g/kg bw |
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Predicted values (comments) |
The extended model contains a number of identified data points from published literature in addition to those already used by the software. In this instance, the nearest identified structures were the same for both models. While the extended model is considered reliable, was a worst case conservative estimate, the lowest of the two values is used for this assessment. The full printouts for both results and the model extension criteria are provided below.
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Input for prediction |
Smiles |
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Descriptor values |
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3.3 |
Applicability domain (OECD Principle 3) |
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Domains |
i. |
All properties and OPS components are within expected ranges. |
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ii. |
All fingerprint features of the query molecule are found in the training set |
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iii. |
Considerations on the mechanism domain are not applicable since statistical model |
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Structural analogues |
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Consideration on structural analogues |
With 56% the average similarity of the four most similar structures to the query structure is considered moderate. Predicted and experimental values of similar structures vary by a factor of up to 1.68 (2.24 extended) which is below a default factor of 10 often used in traditional risk assessment of environmental chemicals to compensate for uncertainties*.Hence concordance between predicted and actual value is High. |
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3.4 |
The uncertainty of the prediction (OECD principle 4) |
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As there is only moderate similarity of structural analogues in the prediction, this may indicate some uncertainty in the prediction. However, accuracy and concordance of the measured and predicted results for the similar structures affords some confidence in the prediction. |
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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 |
Acute toxicity endpoint for REACh registration. |
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4.2 |
Approach for regulatory interpretation of the model result |
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Unit conversion not required for the non-extended results as these are reported as g/kg body weight. For the extended results, the following calculation: power (10, -TOPKAT_Rat_Oral_LD50)*molecular weight (g/mol) |
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4.3 |
Outcome |
The predicted acute toxicity LD50of 16.838 g/kg is greater than the thresholds for classification under CLP and GHS. |
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4.4 |
Conclusion |
There is some uncertainty in the prediction due to the moderate similarity of structural analogues. Confidence can be taken howver from the the identified accuracy and concordance of the measured and predicted results for the similar structures. Therefore, the result is considered reliable, however, application of further QSAR models is recommended to create a weight of evidence.
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*Stedeford, T.; Zhao, Q.J.; Dourson, M.L.; Banasik, M.; Hsu, C.H. The application of non-default uncertainty factors in the US EPA’s Integrated Risk Information System (IRIS). Part I: UFL, UFS, and “Other uncertainty factors”. J. Environ. Sci. Heal. C 2007, 25, 245–279. |
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The two predictions for the extended (21,136 mg/kg bw) and non-extended model (16,838 mg/kg bw) from the TOPKAT software both show moderate similarity between the closest structures to the target compound and the target compound itself. The default prediction shows a lower value than the extended model. The extension is built upon published data which has been included into the model. An assessment for the predicted and measured values for the nearest structures in the dataset showed that the concordance between these values was high. However, while the prediction statistics suggest the model is reliable, there is some concern regarding the similarity of the closest structures.
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