Registration Dossier

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Endpoint:
adsorption / desorption
Remarks:
adsorption/desorption
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2010-09-03
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Meets generally accepted scientific standards, well documented and acceptable for assessment
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: validated suite of computer programs
Title:
Unnamed
Year:
2008

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: no data
Deviations:
not applicable
Principles of method if other than guideline:
KOCWIN v 2.00 accessed via Epiweb v 4.0
GLP compliance:
no
Type of method:
other: prediction
Media:
other: no data

Test material

Constituent 1
Chemical structure
Reference substance name:
Methacrylonitrile
EC Number:
204-817-5
EC Name:
Methacrylonitrile
Cas Number:
126-98-7
Molecular formula:
C4H5N
IUPAC Name:
methacrylonitrile
Details on test material:
No data
Radiolabelling:
no

Study design

Test temperature:
No data

HPLC method

Details on study design: HPLC method:
No data

Batch equilibrium or other method

Analytical monitoring:
not required
Details on sampling:
No data
Details on matrix:
No data
Details on test conditions:
No data
Computational methods:
KOCWIN (version 2) estimates Koc with two separate estimation methodologies:
(1) estimation using first-order Molecular Connectivity Index (MCI)
(2) estimation using log Kow (octanol-water partition coefficient)

PCKOCWIN (version 1) estimated Koc solely with a QSAR utilizing Molecular Connectivity Index (MCI). This QSAR estimation methodology is described completely in a journal article (Meylan et al, 1992) and in a report prepared for the US EPA (SRC, 1991). PCKOCWIN (version 2) utilizes the same methodology, but the QSAR has been re-regressed using a larger database of experimental Koc values that includes many new chemicals and structure types.

A traditional method of estimating soil adsorption Koc involves correlations developed with log octanol-water partition coefficient (log Kow) (Doucette, 2000). Since an expanded experimental Koc database was available from the new MCI regression, it was decided to

Results and discussion

Adsorption coefficientopen allclose all
Type:
log Koc
Value:
1.16
Remarks on result:
other: Molecular Connectivity Index method
Type:
Koc
Value:
13.05
Remarks on result:
other: Molecular Connectivity Index method
Type:
log Koc
Value:
1.74
Remarks on result:
other: Estimated using Log Kow
Type:
Koc
Value:
54.66
Remarks on result:
other: Estimated using Log Kow

Results: HPLC method

Details on results (HPLC method):
No data

Results: Batch equilibrium or other method

Adsorption and desorption constants:
No data
Recovery of test material:
No data
Concentration of test substance at end of adsorption equilibration period:
No data
Concentration of test substance at end of desorption equilibration period:
No data
Details on results (Batch equilibrium method):
No data
Statistics:
No data

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
Koc was predicted to be 13.05 L/kg via the Molecular Connectivity Index method and 54.66 L/kg when estimated using Log Kow. These data support other available information.