Registration Dossier
Registration Dossier
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EC number: 226-024-3 | CAS number: 5223-06-3
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- 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 calculation
- Title:
- US EPA . Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; KOCWIN™ Version 2.00 [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 estimation for soil adsorption of the test material was performed with US-EPA software EPIWIN/KOCWIN v2.00. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as the so-called traditional method, which is based on the LogPow.
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Type of method:
- other: QSAR calculation
- Media:
- soil
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
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
Not applicable
Study design
- Test temperature:
- Not applicable
HPLC method
- Details on study design: HPLC method:
- Not applicable
Batch equilibrium or other method
- Analytical monitoring:
- not required
- Details on sampling:
- No details available.
- Details on matrix:
- No details available.
- Details on test conditions:
- No details available.
- Computational methods:
- Using the computer tool KOCWIN v2.00 by US-EPA (EPIWIN) the organic-normalized sorption coefficient for soil (soil adsorption, Koc) can be estimated. The following two different models are used: Salbjic molecular connectivity method (MCI) and the traditional method, which is based on the logPow value of the substance. In general, the MCI method is taken more seriously into account, due to the fact that it includes improved correction factors.
Results and discussion
Partition coefficientsopen allclose all
- Phase system:
- other: KOC
- Type:
- other: KOC
- Value:
- 58.88 L/kg
- Remarks on result:
- other: MCI method , includes improved correction factors - most relevant
- Phase system:
- other: KOC
- Type:
- other: KOC
- Value:
- 29.89 L/kg
- Remarks on result:
- other: LogPow-based estimate (traditional method)
Results: HPLC method
- Details on results (HPLC method):
- No details available
Results: Batch equilibrium or other method
- Adsorption and desorption constants:
- Not applicable
- Recovery of test material:
- Not applicable
- Concentration of test substance at end of adsorption equilibration period:
- Not applicable
- Concentration of test substance at end of desorption equilibration period:
- Not applicable
- Details on results (Batch equilibrium method):
- Not applicable
- Statistics:
- Not applicable
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 Fulfilled
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.364
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.3959
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 Occurrence (max. per structure) acc. to training set in Appendix D (attached) : 1 Fulfilled
1 Pyridine ring ......................... : -0.3080 Occurrence (max. per structure) acc. to training set in Appendix D (attached) : 1 Fulfilled
Corrected Log Koc .................................. : 1.7699
Estimated Koc: 58.88 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 1.42
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.7105
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 Occurrence (max. per structure) acc. to training set in Appendix D (attached) : 1 Fulfilled
1 Pyridine ring ......................... : 0.1764 Occurrence (max. per structure) acc. to training set in Appendix D (attached) : 1 Fulfilled
Corrected Log Koc .................................. : 1.4755
Estimated Koc: 29.89 L/kg <===========
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Remarks:
- (Scientifically accepted calculation method)
- Conclusions:
- The study report describes a scientifically accepted calculation method for the soil absorption characteristics using the US-EPA software KOCWIN v2.00. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The prediction for soil adsorption property of the test substance was determined by the computer program KOCWIN v2.00 (EPIWIN software) by US-EPA . The program estimates the organic-normalized sorption coefficient for soil, which is designated as Koc. The following two models are used: the Salbjic molecular connectivity (MCI) method as well as the traditional method which is based on the logPow value of the substance.
The MCI method is taken more seriously into account, due to the fact that is includes improved correction factors, resulting in a Koc value of 58.88 L/kg.The traditional method gives a value of 29.89 L/kg.
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