Registration Dossier
Registration Dossier
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EC number: 226-024-3 | CAS number: 5223-06-3
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: software application
- Title:
- US EPA . Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; WATERNT™ Version 1.01 [2010]
- Author:
- U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
- Year:
- 2 013
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuite.htm
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6 , May 2008
- Principles of method if other than guideline:
- The computer program WATERNT v1.01 (EPIWIN software by US-EPA) estimates the water solubility of organic compounds at 25°C. WATERNT uses a "fragment constant" methodology to predict water solubility. To estimate water solubility, WATERNT separates a molecule into distinct atom/fragments. Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values.
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Type of method:
- other: QSAR calculation
Test material
- Reference substance name:
- 5-ethylpyridine-2-ethanol
- EC Number:
- 226-024-3
- EC Name:
- 5-ethylpyridine-2-ethanol
- Cas Number:
- 5223-06-3
- Molecular formula:
- C9H13NO
- IUPAC Name:
- 2-(5-ethylpyridin-2-yl)ethan-1-ol
- Test material form:
- not specified
- Details on test material:
- - Name of test material (as cited in study report) : 2-(5-ethylpyridin-2-yl)ethanol ; EPE
- SMILES : n1c(CCO)ccc(CC)c1
Constituent 1
Results and discussion
Water solubility
- Water solubility:
- 207 530 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: (calculated with WATERNT v1.01)
- Details on results:
- No further details on results are available.
Any other information on results incl. tables
SMILES : n1c(CCO)ccc(CC)c1
CHEM : 2-(5-ethylpyridin-2-yl)ethanol ; EPE
MOL FOR: C9 H13 N1 O1
MOL WT : 151.21
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 1 | -CH3 [aliphatic carbon] |-0.3213 | -0.3213
Frag | 3 | -CH2- [aliphatic carbon] |-0.5370 | -1.6111
Frag | 1 | -OH [hydroxy, aliphatic attach] | 1.6012 | 1.6012
Frag | 3 | Aromatic Carbon (C-H type) |-0.3359 | -1.0076
Frag | 1 | Aromatic Nitrogen [max count of 1 allowed]| 1.9255 | 1.9255
Frag | 2 | Aromatic Carbon (C-substituent type) |-0.5400 | -1.0799
Factor| 1 | Aliphatic alcohol(mono) on aromatic struct| 0.3813 | 0.3813
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = 0.1375
Water Solubility (mg/L) at 25 dec C =2.0753e+005
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information): very soluble (> 10000 mg/L)
The study report describes a scientifically accepted calculation method for the water solubility prediction using the US-EPA software WATERNT v1.01 .No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. - Executive summary:
The water solubility of the substance 5-ethylpyridine-2-ethanol was determined by the computer program WATERNT v1.01 (EPIWIN software) by US-EPA (2010).To estimate water solubility, WATERNT separates a molecule into distinct atom/fragments. Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values.
For the chemical a water solubility of 207530 mg/L was calculated . Due to this estimation the substance is regarded to be very soluble in water.
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