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EC number: 246-045-1 | CAS number: 24157-81-1
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- 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:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
WATERNT v1.01
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 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 "Overall remarks, attachments" section.
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 R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: WATERNT v1.01
The water solubility of organic compounds is estimated using a "fragment constant" methodology. The structure is divided into fragments and coefficient values of each fragment or group are summed together to yield the solubility estimate. For more information see ‘attached justification’ and/or 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (1128 molecules) and for the external validation (4636 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'Any other information on materials and methods incl. tables'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Water solubility:
- 0.115 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR result, no information on pH available.
- Endpoint:
- water solubility
- 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:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
WSKOWWIN v1.42
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 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 "Overall remarks, attachments" section.
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 R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: WSKOWWIN v1.42
The water solubility of organic compounds is estimated starting from the log octanol-water partition coefficient (log Kow). 12 compound classes are identified, associated to correction factors, and used in a multi-linear regression including log Kow and melting point and/or molecular weight. The water solubility is then estimated with one of two possible equations. For more information see ‘attached justification’ and/or 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (1450 molecules) and for the external validation (85 and 817 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'Any other information on materials and methods incl. tables'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Water solubility:
- 0.242 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR result, no information on pH available.
- Endpoint:
- water solubility
- 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:
- 1. SOFTWARE
US EPA T.E.S.T. version 4.2
2. MODEL
Water solubility 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 R.6
- Principles of method if other than guideline:
- Calculation based on T.E.S.T. version v4.2, consensus method
- Software tool(s) used including version: T.E.S.T. v4.2
- Model(s) used: Water solubility at 25 °C
The model is a consensus result of four independent models built using different approaches: Hierarchical Clustering, 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 US EPA EPI Suite and includes 5020 chemicals with experimentally determined water solubility in a temperature range 10 - 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
- Water solubility:
- 0.22 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR result, no information available on pH
Referenceopen allclose all
TYPE |
NUM |
WATER SOLUBILITY FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
-0.3213 |
-1.2851 |
Frag |
2 |
-CH [aliphatic carbon] |
-0.5285 |
-1.057 |
Frag |
6 |
Aromatic Carbon (C-H type) |
-0.3359 |
-2.0152 |
Frag |
4 |
Aromatic Carbon (C-substituent type) |
-0.54 |
-2.1598 |
Const |
Equation Constant |
0.2492 |
Log Kow used by Water solubility estimates: 6.08 (calculated)
Melting point was not used as descriptor. The appropriate equation was used.
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
Correction(s): Value
No Applicable Correction Factors
The results of the individual models and the consensus are reported in the table below.
Method |
Predicted value |
Hierarchical clustering |
6.66 |
Group contribution |
4.76 |
FDA |
6.04 |
Nearest neighbor |
6.45 |
Consensus model (-Log10(mol/L)) |
5.98 |
Consensus model (mg/L) |
0.22 |
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 |
0.58 |
Similarity coefficient ≥ 0.5 |
0.48 |
*Mean absolute error in -Log10(mol/L)
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 (0.46) is lower than the one calculated for the whole training set (0.50).
Performance on similar molecules
The model performance (predicted vs experimental water solubility 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(mol/L)) |
Predicted value (-Log10(mol/L)) |
Performance |
25640-78-2 |
TR |
0.9 |
5.51 |
4.93 |
Moderate |
52251-71-5 |
TR |
0.84 |
6.89 |
6.17 |
Moderate |
781-43-1 |
TE |
0.83 |
6.57 |
6.07 |
Moderate |
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
The water solubility of 2,6-diisopropylnaphthalene is estimated to be < 1 mg/L at 25 °C (QSAR models: EPI Suite / WSKOWWIN version 1.42, EPI Suite / WATERNT version 1.01 and US EPA T.E.S.T. / water solubility consensus method)
Key value for chemical safety assessment
- Water solubility:
- 1 mg/L
- at the temperature of:
- 25 °C
Additional information
The water solubility of the target substance has been evaluated using three scientifically valid QSAR models: EPI Suite / WSKOWWIN, EPI Suite / WATERNT and US EPA T.E.S.T. / water solubility consensus method; The generated results were 0.24 mg/L, 0.11 mg/L and 0.22 mg/L, respectively. It is concluded that the water solubility of 2,6-diisopropylnaphthalene can be reliably estimated to be < 1 mg/L.
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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