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EC number: 401-950-2 | CAS number: 31506-43-1 3-(DIMETHYLAMINO)PROPYL UREA; HST 2844
- 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:
- weight of evidence
- Study period:
- 09 December 2021
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- 2014
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- 1995
- GLP compliance:
- no
- Type of method:
- other: shaking an aliquot of the test item with successive amounts of purified water followed by a visual check for undissolved test item and check for colloidal dispersed matter by observation of a Tyndall effect via laser beam.
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source (i.e. manufacturer or supplier) and lot/batch number of test material: Manufacturer, UA21412002
- Purity, including information on contaminants, isomers, etc.: Content: 75% 3-(N,N-Dimethyl)propyl-urea and 25% Polyethylenglycol
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Store container tightly closed at a well-ventilated place. Store in the original container. Do not store with acids. - Key result
- Water solubility:
- > 1 000 mg/L
- Conc. based on:
- test mat.
- Loading of aqueous phase:
- 500 mg/L
- Incubation duration:
- 10 min
- Temp.:
- 22 °C
- Remarks on result:
- completely miscible
- Key result
- Water solubility:
- > 1 000 mg/L
- Conc. based on:
- test mat.
- Loading of aqueous phase:
- 100 mg/L
- Incubation duration:
- 10 min
- Temp.:
- 22 °C
- Remarks on result:
- completely miscible
- Conclusions:
- No separation of the test item from the aqueous phase could be observed for any concentration, with a lack of colloidal dispersed matter at concentrations that could be interpreted as a solution of water in the test item. Thus, the water solubility of the test item was estimated at ambient temperature to be fully miscible.
At “lower” concentrations at and below approx. 1000 g/L, a Tyndall-effect was observed. It was assumed that this Tyndall-effect might be caused by the polyethylene glycol, which is a significant compound of the test item.
The specific determination of the water solubility via shake flask method is not possible, as no two-phase system of (saturated) solution and undissolved test item could be achieved. - Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 02 Febraur 2023
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE :Water Solubility (EPISUITE), V. 1.0
2. MODEL (incl. version number): WSKOW v1.43 and WATERNT™ v1.01©
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CN(C)CCCNC(=O)(N)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF and/or QPRF or providing a link]
- Defined endpoint: water solubility
- Unambiguous algorithm: The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the following document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994). A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology.
Two equations are used for estimating water solubilty:
Eq. 1: log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Corrections
Eq. 2: log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + Corrections
(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids]) .
Corrections are applied to 15 structure types (eg. alcohols, acids, selected phenols, nitros, amines, alkyl pyridines, amino acids, PAHS, multi-nitrogen types, etc); application and magnitude depends on available MP.
Equation 2 is used when a measured MP is available; otherwise, equation 1 is used.
The model based on 2D parameter calculated by WATERNT™ v1.01© program (part of EPISUITE) which estimates the water solubility of organic compounds at 25oC.
The program and estimation methodology were developed at Syracuse Research Corporation for the US Environmental Protection Agency. The estimation methodology is based upon a "fragment constant" method very similar to the method of the KOWWIN Program which estimates octanol-water partition coefficients. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups, ACF) and coefficient values of each fragment or group are summed together to yield the solubility estimate. An improvement of water solubility is developed by adding of correction factors to the AFC method. In general the correction factors are values for various steric interactions, hydrogen-bondings, and effects from polar functional substructures
A journal article by Meylan and Howard (1995) describes the KOWWIN program methodology.
Calculations are based on:
Eq 1: log WatSol (moles/L) = Σ(fi * ni) + Σ(cj * nj) + 0.24922
where Σ(fi * ni) is the summation of fi (the coefficient for each atom/fragment) times ni (the number of times the atom/fragment occurs in the structure) and Σ(cj * nj) is the summation of cj (the coefficient for each correction factor) times nj (the number of times the correction factor is applied in the molecule) - Principles of method if other than guideline:
- - Software tool(s) used including version: Water Solubility (EPISUITE), V. 1.0
- Model(s) used: This is a model based on 2D parameter calculated by WSKOWWIN v1.42© program (part of EPISUITE) which estimates the water solubility (WSol) of an organic compound using the compounds log octanol-water partition coefficient (Kow).
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference' The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the following document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994). A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology.
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'
- Software tool(s) used including version: Water Solubility (fragments) (EPISUITE)
- Model(s) used: This is a model based on 2D parameter calculated by WATERNT™ v1.01© program (part of EPISUITE) which estimates the water solubility of organic compounds at 25°C.
- Model description: This is a model based on 2D parameter calculated by WATERNT™ v1.01© program (part of EPISUITE) which estimates the water solubility of organic compounds at 25°C.
The program and estimation methodology were developed at Syracuse Research Corporation for the US Environmental Protection Agency. The estimation methodology is based upon a "fragment constant" method very similar to the method of the KOWWIN Program which estimates octanol-water partition coefficients. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups, ACF) and coefficient values of each fragment or group are summed together to yield the solubility estimate. An improvement of water solubility is developed by adding of correction factors to the AFC method. In general the correction factors are values for various steric interactions, hydrogen-bondings, and effects from polar functional substructures
A journal article by Meylan and Howard (1995) describes the KOWWIN program methodology.
Calculations are based on:
Eq 1: log WatSol (moles/L) = Σ(fi * ni) + Σ(cj * nj) + 0.24922
where Σ(fi * ni) is the summation of fi (the coefficient for each atom/fragment) times ni (the number of times the atom/fragment occurs in the structure) and Σ(cj * nj) is the summation of cj (the coefficient for each correction factor) times nj (the number of times the correction factor is applied in the molecule)
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- > 229 000 - <= 1 000 000 mg/L
- Conc. based on:
- other: Water Solubility from Kow and segment
- Temp.:
- 25 °C
- Remarks on result:
- completely miscible
Referenceopen allclose all
First Experiment
At first, nominal 100 mg test item were weighed out in a graduated 10 mL cylinder and successive amounts of water were added.
Table 1. Results of the Preliminary Test
Volume of added water | Test item | Test item concentration | Homogenous solution |
0.1 | 102.4 | 1024 | Yes, no Tyndall-effect |
0.2 | 512 | Yes, observable Tyndall-effect | |
0.5 | 205 | Yes, observable Tyndall-effect | |
1 | 102 | Yes, observable Tyndall-effect | |
2 | 51 | Yes, observable Tyndall-effect, foaming | |
5 | 20 | Yes, observable Tyndall-effect, foaming | |
10 | 10 | Yes, observable Tyndall-effect, foaming |
Second Experiment
For the second experiment, nominal 500 mg test item were used.
Table 2. Results of the Preliminary Test
Volume of added water | Test item | Test item concentration | Homogenous solution |
0.1 | 499.6 | 5000 | Yes, no Tyndall-effect |
0.2 | 2500 | Yes, no Tyndall-effect | |
0.5 | 1000 | Yes, no Tyndall-effect | |
1 | 500 | Yes, observable Tyndall-effect | |
2 | 250 | Yes, observable Tyndall-effect | |
5 | 100 | Yes, observable Tyndall-effect | |
10 | 50 | Yes, observable Tyndall-effect |
Third Experiment
For the third experiment, nominal 10 mg test item were weighed out in a 100 mL graduated cylinder.
Table 3. Results of the Preliminary Test
Volume of added water | Test item | Test item concentration | Homogenous solution |
1 | 12.7 | 13 | Yes, observable Tyndall-effect |
2 | 6 | Yes, observable Tyndall-effect | |
5 | 2.5 | Yes, observable Tyndall-effect | |
10 | 1.3 | Yes, observable Tyndall-effect | |
20 | 0.6 | Yes, observable Tyndall-effect | |
50 | 0.25 | Yes, observable Tyndall-effect | |
100 | 0.13 | Yes, observable Tyndall-effect |
Of this last volume of 100 mL with a concentration of nominal 0.13 g/L, 1 mL was diluted with1 and 2 mL purified water and afterwards filled up to 5 and 10 mL, corresponding to concentrations of 65, 43, 26 and 13 mg/L. The Tyndall-effect remained observable for all concentrations.
Description of key information
Key value for chemical safety assessment
- Water solubility:
- 1 000 g/L
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