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EC number: 242-978-3 | CAS number: 19344-29-7
- 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
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Referenceopen allclose all
- Reference Type:
- other: EPIWIN calculation
- Title:
- Unnamed
- Year:
- 2 015
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US EPA
- Year:
- 2 015
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA
Materials and methods
- 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
Test material
- Reference substance name:
- 3-[(2-hydroxyethyl)amino]propanol
- EC Number:
- 242-978-3
- EC Name:
- 3-[(2-hydroxyethyl)amino]propanol
- Cas Number:
- 19344-29-7
- Molecular formula:
- C5H13NO2
- IUPAC Name:
- 3-[(2-hydroxyethyl)amino]propan-1-ol
- Reference substance name:
- OCCCNCCO
- IUPAC Name:
- OCCCNCCO
- Details on test material:
- - Name of test material (as cited in study report): 3-[(2-hydroxyethyl)amino]propanol
Constituent 1
Constituent 2
Results and discussion
Water solubility
- Water solubility:
- 1 000 000 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Substance within application domain of the model.
Any other information on results incl. tables
Water Sol (v1.01 est): 1e+006 mg/L
SMILES : OCCCNCCO
CHEM : 3-[(2-hydroxyethyl)amino]propanol
MOL FOR: C5 H13 N1 O2
MOL WT : 119.16
TYPE |
NUM |
WATER SOLUBILITY FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
5 |
-CH2- [aliphatic carbon] |
-0.5370 |
-2.6851 |
Frag |
2 |
-OH [hydroxy, aliphatic attach] |
1.6012 |
3.2025 |
Frag |
1 |
-NH- [aliphatic attach] |
2.1357 |
2.1357 |
Const |
|
Equation Constant |
|
0.2492 |
NOTE |
Maximum Solubility (1,000,000 mg/L) Applied! |
|
Log Water Sol (moles/L) at 25 dec C = 0.9239
Water Solubility (mg/L) at 25 dec C = 1e+006
Applicant's summary and conclusion
- 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.
Assessment of estimation domain via molecular weight, estimated water solubility, fragments and correction factors:
Model:
WATERNTv1.01
Substance:
3-[(2-hydroxyethyl)amino]propanol
CAS:
19344-29-7
SMILES:
OCCCNCCO
Molecular Weight:
119.16
Estimated water solubility:
1000000
mg/L
estimated by WATERNTv1.01
Training set: Molecular weights
Minimum
30.30
Maximum
672.62
Average
187.73
Assessment
Molecular weight within range of training set.
Training set: Water solubilities
Minimum
4.00E-07 mg/L
Maximum
Miscible mg/L
Assessment
Estimated water solubility within range of training set.
Appendix D: Fragment & Correction Factor Descriptions & Coefficients
The current version of WATERNT used a total training set of 1128 compounds. The derived fragments and correction factors for the above listed substance are as follows:
Appendix D: Table 1: Fragments
Fragment Description
Coefficient
Number of compounds containing fragment
Maximum occurences in any one compound
No. of instances of each bond found for the current substance
-CH2-
[aliphatic carbon]
-0.53702
416
14
5
-OH
[hydroxy, aliphatic attach]
1.60124
78
4
2
-NH-
[aliphatic attach]
2.13570
71
2
1
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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