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EC number: 221-029-7 | CAS number: 2978-58-7
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2016-11-14 to 2016-11-15
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- internal method
- Qualifier:
- according to guideline
- Guideline:
- other: Visual method, External method EM/00408/01
- Deviations:
- no
- Principles of method if other than guideline:
- The water solubility of substances with an expected high solubility is normally determined according to flask method described in OECD Guideline for the Testing of Chemicals 105. To apply this method, the preparation of a saturated solution of test item in water is required. Since this is not possible for this test item, a homemade method described in the External method EM/00408/01 from Competence Center Analytics, BASF SE (chapter 4: visual method) was applied to investigate complete miscibility.
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Competence Center Analytics, BASF SE, 67056 Ludwigshafen, Germany
- Type of method:
- other: visual method
- Specific details on test material used for the study:
- - Batch No.: 85603856PO
- Purity: 91.1% - Key result
- Water solubility:
- 894.2 g/L
- Conc. based on:
- test mat. (total fraction)
- Temp.:
- 20 °C
- pH:
- > 11.1 - < 12.1
- Remarks on result:
- completely miscible
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2000-10-13 to 2000.10.16
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- other: TRbF 003: Beurteilung der Wasserlöslichkeit
- Principles of method if other than guideline:
- It is examined whether mixtures of test substance and water, which are produced in the test tube by shaking, have a visible layering within a period of 24 hours.
- GLP compliance:
- not specified
- Other quality assurance:
- ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
- Type of method:
- flask method
- Specific details on test material used for the study:
- - Purity: not available
- Batch No: not available
- Stability under test conditions: not available - Remarks on result:
- completely miscible
- Endpoint:
- water solubility
- Type of information:
- other: Handbook
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Principles of method if other than guideline:
- not specified
- GLP compliance:
- not specified
- Remarks:
- not specified
- Type of method:
- other: not specified
- Specific details on test material used for the study:
- not specified
- Remarks on result:
- completely miscible
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2015-07-08
- 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:
- QSAR prediction.
- Principles of method if other than guideline:
- Water solubility estimated using the atom fragment methodology by WATERNT v1.01.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- C(#C)C(N)(C)C
- Water solubility:
- 223 280 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Substance within application domain of the model.
- Executive summary:
QPRF: Estimation of water solubility using WATERNT v1.01 (EPI Suite v4.11)
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Water solubility at 25 °C
Dependent variable
Water solubility
3.2
Algorithm
(OECD Principle 2)Model or submodel name
WATERNT
Model version
v. 1.01
Reference to QMRF
QMRF: Estimation of water solubility using WATERNT v1.01 (EPI Suite v4.11)
Predicted value (model result)
See “Results and discussion”
Input for prediction
Chemical structure via CAS number or SMILES
Descriptor values
- Fragment constants
- Correction factors
3.3
Applicability domain
(OECD principle 3)Domains:
1) Molecular weight
See assessment below
2) Number of occurrence of fragments and correction factors
See assessment below
3.4
The uncertainty of the prediction
(OECD principle 4)According to REACH Guidance Document R.7a, (Nov. 2012), solubility in water is difficult to model accurately. The experimental error on solubility measurements can be quite high (generally reckoned to be about 0.5 log unit).
Statistical accuracy
Training set
Validation set
n
1128
4636
Correlation coefficient (r2)
0.940
0.815
Standard deviation (log units)
0.537
1.045
Absolute mean error (log units)
0.355
0.815
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)The water solubility of a substance depends on its affinity for water as well as its affinity for its own crystal structure. WATERNT uses a "fragment constant" methodology to predict the water solubility. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the estimate.
References
- US EPA (2012). On-Line WATERNT User’s Guide.
Referenceopen allclose all
Table: After conditioning overnight at 20.0 °C ± 0.5 °C, no changes were observed. The test item is miscible with water at room temperature (T = 23 °C) and at T = 20.0 °C ± 0.5 °C in any ratio.
Weight of test item [g] |
Amount of water added [g] |
Sample size [g/100g] |
Ratio |
Observation |
pH |
0.985 |
9.049 |
9.82 |
1:9 |
completely dissolved after shortly shaken by hand; clear, colorless and homogeneous mixture |
11.1 |
4.856 |
4.899 |
49.78 |
1:1 |
completely dissolved after shortly shaken by hand; clear, colorless and homogeneous mixture |
11.9 |
6.956 |
3.006 |
69.83 |
7:3 |
completely dissolved after shortly shaken by hand; clear, colorless and homogeneous mixture |
12.1 |
8.970 |
1.061 |
89.42 |
9:1 |
completely dissolved after shortly shaken by hand; clear, colorless and homogeneous mixture |
11.9 |
water used |
6.5 |
Water solubility calculated with WATERNT v1.01 (EPI Suite software v4.11): 223280.0 mg/L at 25 °C.
Table 1: WATERNT Program (v1.01) results.
Type |
Num |
Water solubility fragment description |
Coeff |
Value |
Frag |
2 |
-CH3 [aliphatic carbon] |
-0.3213 |
-0.6425 |
Frag |
2 |
ðC [acetylenic carbon] |
-0.2829 |
-0.5659 |
Frag |
1 |
-NH2 [aliphatic attach] |
1.9656 |
1.9656 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
-0.5774 |
-0.5774 |
Const |
Equation Constant |
0.2492 |
Description of key information
The substance is miscible in water at 20 °C in any ratio (BASF SE, 2016).
Key value for chemical safety assessment
- Water solubility:
- 894 200 mg/L
- at the temperature of:
- 20 °C
Additional information
The water solubility was determined in a study (BASF SE, 16L00565, 2016) using an external method of the laboratory. A preliminary test showed that the standard method described in OECD TG 105 cannot be applied for this test item - a saturated solution of the test item could not be prepared. The test item was completely miscible in water at T = 20.0 ± 0.5 °C in any ratio. These findings are in accordance with the result of a further experimental study (BASF SE, 2000), literature reference (Hommel, 2012) and QSAR estimations (WATERNT, 2015; WSKOW, 2015). It can be concluded that the test substance is completely miscible in water.
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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