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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
not specified
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
4.4
Temp.:
25 °C
pH:
5.1
Remarks on result:
other: Result relates to C16 alkyl-monoglucoside
Key result
Type:
log Pow
Partition coefficient:
5.81
Temp.:
25 °C
pH:
5.1
Remarks on result:
other: Result relates to C18 alkyl-monoglucoside
Conclusions:
The log POW for C16 alkyl-monoglucoside was determined to be 4.4
The log POW for C18 alkyl-monoglucoside was determined to be 5.81
Executive summary:

The log POW for the substance was determined in an assessment according to OECD Guideline 117. Based on the analysis of structurally related substances with a known Log POW the relationship Log(K) / (Log POW) was established for a suitable HPLC set-up. From the capacity factor k measured for the test items under identical conditions its Log POW could be deduced.

Log POW values were determined for the the following constituents of the substance:

C16 alkyl-monoglucoside: 4.4

C18 alkyl-monoglucoside: 5.81

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-11-27
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) KOWWIN v1.68

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: KOWWIN v1.68
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Type of method:
other: QSAR prediction KOWWIN v1.68
Partition coefficient type:
octanol-water
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
Analytical method:
other: QSAR
Type:
log Pow
Partition coefficient:
4.86
Temp.:
25 °C
Remarks on result:
other: Mono-C16-glucoside (Source: danish qsar, EPI KOWWIN v1.68)
Remarks:
SMILES: C1(OCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1
Type:
log Pow
Partition coefficient:
5.84
Temp.:
25 °C
Remarks on result:
other: Mono-C18-glucoside (Source: danish qsar, EPI KOWWIN v1.68)
Remarks:
SMILES: C1(OCCCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1
Type:
log Pow
Partition coefficient:
3.93
Temp.:
25 °C
Remarks on result:
other: Di-C16-glucoside (Source: EPI KOWWIN v1.68)
Remarks:
SMILES: C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCC))C2(O))C2O)C1O
Type:
log Pow
Partition coefficient:
4.91
Temp.:
25 °C
Remarks on result:
other: Di-C18-glucoside (Source: EPI KOWWIN v1.68)
Remarks:
SMILES: C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCCCC))C2(O))C2O)C1O
Type:
log Pow
Partition coefficient:
-0.68
Temp.:
25 °C
Remarks on result:
other: Tri-C16-glucoside (Source: EPI KOWWIN v1.68)
Remarks:
SMILES: C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O
Type:
log Pow
Partition coefficient:
0.3
Temp.:
25 °C
Remarks on result:
other: Tri-C18-glucoside (Source: EPI KOWWIN v1.68)
Remarks:
SMILES: C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O

Name

logKow

Molecular weigt

sum formula

SMILES

Mono-C18-glucoside (Source: danish qsar, EPI KOWWIN v1.68)

for comparison with measured value

5,84

432,65

C24 H48 O6

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

Mono-C16-glucoside (Source: danish qsar, EPI KOWWIN v1.68)

4,86

404,59

C22 H44 O6

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

Di-C18-glucoside (Source: EPI KOWWIN v1.68)

4,91

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: EPI KOWWIN v1.68)

3,93

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: EPI KOWWIN v1.68)

-0,68

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: EPI KOWWIN v1.68)

0,30

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

Conclusions:
logKow for the constituents of Glucose, reaction products with alcohols C16-18 were QSAR calculated with following results:
Mono-C18-glucoside 5,84
Mono-C16-glucoside 4,86
Di-C18-glucoside 4,91
Di-C16-glucoside 3,93
Tri-C16-glucoside -0,68
Tri-C18-glucoside 0,30

Description of key information

In a measurement of "Glucose, reaction products with alcohols C16 -18" according to Guideline OECD 117 the log Kow of two main components was determined to be

5.81     C18 alkyl-monoglucoside

4.4       C16 alkyl-monoglucoside

QSAR calculation of logKow with EPI, model KOWWIN (v1.68) resulted in:

logKow

Component

5,84

Mono-C18-glucoside

for comparison with measured value

4,86

Mono-C16-glucoside

for comparison with measured value

4,91

Di-C18-glucoside

3,93

Di-C16-glucoside

-0,68

Tri-C16-glucoside

0,30

Tri-C18-glucoside

For Mono-C18-glucoside and Mono-C16-glucoside comparison between measured and QSAR-calculated logKow shows only small differences.

As a conclusion, the use of QSAR-calculated logKow values can be justified.

The calculation of a weighted-mean logKow with the two measured logKow (above) and four QSAR-calculated logKow for the four other main components results in:

logKow = 4.64 for "Glucose, reaction products with alcohols C16 -18"

Key value for chemical safety assessment

Log Kow (Log Pow):
4.64
at the temperature of:
25 °C

Additional information