Registration Dossier

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:
2013
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
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Details on test material:
- Name of test material (as cited in study report) : 2-Pyridineethanol
- SMILES : n(c(ccc1)CCO)c1
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:
Not applicable
Details on matrix:
Not applicable
Details on test conditions:
Not applicable
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:
19.24 L/kg
Remarks on result:
other: MCI method, includes improved correction factors - most relevant
Phase system:
other: KOC
Type:
other: KOC
Value:
5.707 L/kg
Remarks on result:
other: LogPow-based estimate (traditional method)

Results: HPLC method

Details on results (HPLC method):
Not applicable

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

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 19.24 L/kg.The traditional method gives a value of 5.707 L/kg.