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EC number: 292-960-4 | CAS number: 91031-57-1
- 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
Viscosity
Administrative data
Link to relevant study record(s)
- Endpoint:
- viscosity
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study without detailed documentation
- Qualifier:
- according to guideline
- Guideline:
- DIN 53019 Part 1 (Viscometry - Measurement of viscosities and flow curves by means of rotational viscometers - Part 1: Principles and measuring geometry)
- GLP compliance:
- not specified
- Type of method:
- rotational viscometer (dynamic)
- Temp.:
- 20°C
- Parameter:
- dynamic viscosity (in mPa s)
- Value:
- 18.74
- Temp.:
- 40°C
- Parameter:
- dynamic viscosity (in mPa s)
- Value:
- 9.66
- Endpoint:
- viscosity
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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
US EPA T.E.S.T. version 5.1.1
2. MODEL
Viscosity at 25 °C
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model, extracted from the official documentation provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs
- Principles of method if other than guideline:
- Calculation based on T.E.S.T. version v5.1, consensus method
- Software tool(s) used including version: T.E.S.T. v5.1
- Model(s) used: Viscosity at 25 °C
The model is a consensus result of five independent models built using different approaches: Hierarchical Clustering, Single Model, FDA Method, Group contribution method, and Nearest neighbor method. For the complete methods' descriptions see field 'Justification for type of information / Attached justification'.
The dataset used for the model development and for the external validation is derived from "Data Book on the Viscosity of Liquids" (Viswanath et al., Hemisphere Pub. Co., 1989) and "Organic Solvents Physical Properties and Methods of Purification, 4th ed. " (Riddick et al., Wiley, 1986), and includes 557 chemicals with viscosity values at 25 °C (experimentally determined or approximated if the temperature of determination was among 10 and 25 °C)
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Temp.:
- other: 25 °C
- Parameter:
- dynamic viscosity (in mPa s)
- Value:
- 13.27
- Remarks on result:
- other: The model calculates the viscosity in centipoise (cP): 1 cP = 1 mPa·s.
- Endpoint:
- viscosity
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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
US EPA T.E.S.T. version 5.1.1
2. MODEL
Viscosity at 25 °C
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model, extracted from the official documentation provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs
- Principles of method if other than guideline:
- Calculation based on T.E.S.T. version v5.1, consensus method
- Software tool(s) used including version: T.E.S.T. v5.1
- Model(s) used: Viscosity at 25 °C
The model is a consensus result of five independent models built using different approaches: Hierarchical Clustering, Single Model, FDA Method, Group contribution method, and Nearest neighbor method. For the complete methods' descriptions see field 'Justification for type of information / Attached justification'.
The dataset used for the model development and for the external validation is derived from "Data Book on the Viscosity of Liquids" (Viswanath et al., Hemisphere Pub. Co., 1989) and "Organic Solvents Physical Properties and Methods of Purification, 4th ed. " (Riddick et al., Wiley, 1986), and includes 557 chemicals with viscosity values at 25 °C (experimentally determined or approximated if the temperature of determination was among 10 and 25 °C)
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Temp.:
- other: 25 °C
- Parameter:
- dynamic viscosity (in mPa s)
- Value:
- 17.59
- Remarks on result:
- other: The model calculates the viscosity in centipoises (cP): 1 cP = 1 mPa·s.
Referenceopen allclose all
The results of the individual models and the consensus are reported in the table below:
Method |
Predicted value |
Hierarchical clustering (Log10(cP)) |
1.09 |
Single model (Log10(cP)) |
1.23 |
Group contribution (Log10(cP)) |
1.34 |
Nearest neighbor (Log10(cP)) |
0.84 |
Consensus model (Log10(cP)) |
1.12 |
Consensus model (cP) |
13.27 |
The target molecule is evaluated as compliant with the applicability domain of the models (the prediction is not provided if a molecule fails the applicability domain assessment).
Evaluation of the Mean Absolute Error (MAE)
The MAE of the predictions obtained for the most similar molecules to the query molecule (similarity coefficient ≥ 0.5) from the external test set of the model is calculated and compared to the MAE obtained for the whole test set. Results are reported in the table below.
Chemicals |
MAE* |
Entire set |
0.13 |
Similarity coefficient ≥ 0.5 |
0.12 |
*Mean absolute error in Log10(cP)
The MAE calculated for the subset of similar substances is lower than the one calculated for the whole test set. This increases the confidence in the value predicted for the query compound. Similarly, the MAE calculated for the subset of similar substances from the training set (0.04) is lower than the one calculated for the whole training set (0.11).
Performance on similar molecules
The model performance (predicted vs experimental viscosity values) on the three most similar molecules present in the model’s training set or in the model test set is presented in the table below.
CAS |
From dataset |
Similarity Coefficient |
Experimental value (Log10(cP)) |
Predicted value (Log10(cP)) |
Performance |
123-95-5 |
TR |
0.99 |
0.92 |
0.97 |
Good |
111-61-5 |
TR |
0.98 |
0.85 |
0.88 |
Good |
629-70-9 |
TE |
0.97 |
0.82 |
0.77 |
Good |
TR = training set; TE = test set
The performances of the model on the similar molecules are evaluated on the basis of the absolute differences between experimental and predicted values:
-Good if difference ≤ 0.5
-Moderate if difference ≤ 1.0
-Poor if difference > 1.0
The results of the individual models and the consensus are reported in the table below:
Method |
Predicted value |
Hierarchical clustering (Log10(cP)) |
1.27 |
Single model (Log10(cP)) |
1.34 |
Group contribution (Log10(cP)) |
1.50 |
Nearest neighbor (Log10(cP)) |
0.86 |
Consensus model (Log10(cP)) |
1.25 |
Consensus model (cP) |
17.59 |
The target molecule is evaluated as compliant with the applicability domain of the models (the prediction is not provided if a molecule fails the applicability domain assessment).
Evaluation of the Mean Absolute Error (MAE)
The MAE of the predictions obtained for the most similar molecules to the query molecule (similarity coefficient ≥ 0.5) from the external test set of the model is calculated and compared to the MAE obtained for the whole test set. Results are reported in the table below.
Chemicals |
MAE* |
Entire set |
0.13 |
Similarity coefficient ≥ 0.5 |
0.13 |
*Mean absolute error in Log10(cP)
The MAE calculated for the subset of similar substances is equal to the one calculated for the whole test set. In addition, the MAE calculated for the subset of similar substances from the training set (0.04) is lower than the one calculated for the whole training set (0.11). The latter increases the confidence in the value predicted for the query compound.
Performance on similar molecules
The model performance (predicted vs experimental viscosity values) on the three most similar molecules present in the model’s training set or in the model test set is presented in the table below.
CAS |
From dataset |
Similarity Coefficient |
Experimental value (Log10(cP)) |
Predicted value (Log10(cP)) |
Performance |
123-95-5 |
TR |
0.98 |
0.92 |
0.97 |
Good |
111-61-5 |
TR |
0.97 |
0.85 |
0.88 |
Good |
629-70-9 |
TE |
0.95 |
0.82 |
0.77 |
Good |
TR = training set; TE = test set
The performances of the model on the similar molecules are evaluated on the basis of the absolute differences between experimental and predicted values:
-Good if difference ≤ 0.5
-Moderate if difference ≤ 1.0
-Poor if difference > 1.0.
Description of key information
18.74 mPa s at 20 °C (DIN 53019)
9.66 mPa s at 40 °C (DIN 53019)
Key value for chemical safety assessment
- Viscosity:
- 18.74 mPa · s (dynamic)
- at the temperature of:
- 20 °C
Additional information
In addition, the dynamic viscosity of the substance was calculated for its main constituents C16 -isononyl ester and C18 -isononyl ester. QSAR calculations with T.E.S.T. v5.1.1 yielded 13.27 (C16) and 17.59 (C18) mPa s at 25 °C.
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.
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