Registration Dossier

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Validated QSAR model. The substance fits into the applicability domain of the model. The prediction is valid.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2015
Report date:
2015

Materials and methods

Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: (Q)SAR
Media:
soil

Test material

Constituent 1
Chemical structure
Reference substance name:
1,4:3,6-dianhydro-2,5-di-O-methyl-D-glucitol
EC Number:
226-159-8
EC Name:
1,4:3,6-dianhydro-2,5-di-O-methyl-D-glucitol
Cas Number:
5306-85-4
Molecular formula:
C8H14O4
IUPAC Name:
(3R,3aR,6S,6aR)-3,6-dimethoxy-hexahydrofuro[3,2-b]furan

Study design

Batch equilibrium or other method

Details on test conditions:
For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".

Results and discussion

Adsorption coefficientopen allclose all
Type:
Koc
Value:
10 dimensionless
Temp.:
25 °C
Remarks on result:
other: MCl based estimate
Type:
log Koc
Value:
1 dimensionless
Temp.:
25 °C
Remarks on result:
other: MCl based estimate

Results: HPLC method

Details on results (HPLC method):
For detailed description on on the prediction see "Any other information on results".

Any other information on results incl. tables

Result refers to the uncharged molecule.

 

SMILES : C12OCC(OC)C1COC2OC

CHEM  :

MOL FOR: C8 H14 O4

MOL WT : 174.20

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

First Order Molecular Connectivity Index: 5.864

Non-Corrected Log Koc (0.5213 MCI + 0.60): 3.6565

Fragment Correction(s):

4  Ether, aliphatic (-C-O-C-): -3.4864

Corrected Log Koc: 0.1702

Over Correction Adjustment to Lower Limit Log Koc: 1.0000

 

Estimated Koc: 10 L/kg

Applicant's summary and conclusion