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Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-01-24
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:
see attached justification for QSAR
1. SOFTWARE
EPISUITE v4.11

2. MODEL (incl. version number) PCKOCWIN (version 2)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: see field "Specific details on test material used for the study"

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For detailed information about the used model please refer to the attached justification.

5. APPLICABILITY DOMAIN
For detailed information about the used model please refer to the attached justification.

6. ADEQUACY OF THE RESULT
For detailed information about the used model please refer to the attached justification.
Principles of method if other than guideline:
- Software tool(s) used including version: EPI SuiteTM v4.1
- Model(s) used: PCKOCWIN (version 2)
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Type of method:
other: QSAR prediction PCKOCWIN (version 2)
Media:
other: QSAR prdiction
Specific details on test material used for the study:
SMILES code used for calculation:
Mono-C18-glucoside
C1(OCCCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1

Mono-C16-glucoside
C1(OCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1

Di-C18-glucoside
C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCCCC))C2(O))C2O)C1O

Di-C16-glucoside
C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCC))C2(O))C2O)C1O

Tri-C16-glucoside
C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O

Tri-C18-glucoside
C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O
Key result
Type:
log Koc
Value:
3.61 dimensionless
Temp.:
25 °C

Name of component

logKoc from logKow

logKoc from MCI

content-share

assumption:

C16/C18=1

Molecul.weigh  t

sum formula

SMILES

Mono-C18-glucoside (Source: danish qsar)

3,15113

3,8383

0,3505

432,65

C24 H48 O6

C1(OCCCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1

Mono-C16-glucoside (Source: danish qsar)

2,6092

3,317

0,3505

404,59

C22 H44 O6

C1(OCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1

Di-C18-glucoside, Source: KOCWIN v2.00

2,456

4,825

0,085

594.79

C30 H58 O11

C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCCCC))C2(O))C2O)C1O

Di-C16-glucoside, Source: KOCWIN v2.00

1,9136

4,3036

0,085

566.94

C28 H54 O11

C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCC))C2(O))C2O)C1O

Tri-C16-glucoside, Source: KOCWIN v2.00

-0,8175

5,2505

0,0295

728.88

C34 H64 O16

C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O

Tri-C18-glucoside, Source: KOCWIN v2.00

-0,2754

5,7718

0,0295

756.93

C36 H68 O16

C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O

Weighted mean logKoc

2,36

3,61

 

 

 

 
Validity criteria fulfilled:
not applicable
Remarks:
QSAR method
Conclusions:
The logKoc for the substance was calculated to be 3.61 at 25 °C.
Executive summary:

For the main components of Glucose, reaction products with alcohols C16-18, the logKoc was estimated with PCKOCWIN (version 2) at 25 °C.

Two models were used and the weighted mean logKoc for these components were 2.36 (logKoc from logKow) and 3.61 (MCI, molecular connectivity index). The MCI value is considered as more reliable.

Description of key information

For the main components of Glucose, reaction products with alcohols C16-18, the logKoc was estimated with PCKOCWIN (version 2) at 25 °C.

Two models were used and the weighted mean logKoc for these components were 2.36 (logKoc from logKow) and 3.61 (MCI, molecular connectivity index) respective 2.98 as mean of the two results.

The key value given below is calculated for 25 °C, not 20 ° as named in the header.

Key value for chemical safety assessment

Koc at 20 °C:
3.61

Additional information

[LogKoc: 0.558]