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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
April 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the KOC for the uncharged molecule at 25 °C; screening information on adsorption (and desorption) is required for substances manufactured or imported in quantities of 10 t/y or more (see also attached QPRF).
- See attached QPRF for reliability assessment.
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
Estimation of Koc value by EPIWIN (KOCWIN, v2.0), based on MCI and on LogPow: 0.64.
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: QSAR by KOCWIN (v2.0)
Media:
soil
Specific details on test material used for the study:
CCCCNCCO
Test temperature:
25 °C (MCI method)
Details on study design: HPLC method:
Not relevant for QSAR.
Analytical monitoring:
not required
Details on sampling:
Not relevant for QSAR
Details on matrix:
Not relevant for QSAR
Details on test conditions:
Not relevant for QSAR
Phase system:
other: Koc
Type:
other: Koc
Value:
4.494 L/kg
Temp.:
25 °C
Remarks on result:
other: LogPow-based estimate (traditional method)
Phase system:
other: Koc
Type:
other: Koc
Value:
7.887 L/kg
Remarks on result:
other: MCI method, includes improved correction factors - most relevant
Details on results (HPLC method):
Not relevant for QSAR
Adsorption and desorption constants:
Not relevant for QSAR
Recovery of test material:
Not relevant for QSAR
Concentration of test substance at end of adsorption equilibration period:
Not relevant for QSAR
Concentration of test substance at end of desorption equilibration period:
Not relevant for QSAR
Transformation products:
not measured
Details on results (Batch equilibrium method):
Not relevant for QSAR
Statistics:
Not relevant for QSAR

For the substance Butylethanolamine the traditional method gives a Koc of 4.494 L/kg, whereby the MCI method reveals a value of 7.887 L/kg as result.

QPRF report has been created for one prediction: Corrected LogKoc (MCI method): 0.8969 (Estimated Koc = 7.887 L/kg wet-wt) because summary of KOCWIN prediction result by LogKow methodology is presented in the QPRF report. The test chemical was assigned as "FALLS within applicability domain" for each prediction.

Validity criteria fulfilled:
yes
Remarks:
scientifically accepted calculation method
Conclusions:
Estimation of Koc value by EPIWIN (KOCWIN, v2.0), by MCI methodology:
Koc = 7.887 L/kg.
Executive summary:

The prediction for soil adsorption property of the substance Butylaminoethanol was determined by the computer program KOCWIN v2.00 (EPIWIN software) by US-EPA (Chemservice S.A., 2017). 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 a Koc value of 7.887 L/kg. The traditional method gives a value of 4.494 L/kg.

Description of key information

Calculation with KOCWIN v4.10 (EPIWIN software by US-EPA), organic-normalized sorption coefficient (Koc): 7.887 L/kg (MCI method estimation)

Key value for chemical safety assessment

Koc at 20 °C:
7.887

Additional information

The prediction for soil adsorption property of the substance Butylaminoethanol was determined by the computer program KOCWIN v2.00 (EPIWIN software) by US-EPA (Chemservice S.A., 2017). 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 7.887 L/kg. The traditional method gives a value of 4.494 L/kg. No GLP criteria are applicable for the usage of this tool, but due to the fact that it is a scientifically accepted calculation method the estimations performed are reliable with restrictions and can be used for the chemical safety assessment. The sorption potential to soil can be assigned as low for Butylaminoethanol. Moreover, the chemical is considered as readily biodegradable.