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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
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:
QSAR calculations applying the valid QSAR calculation tool EPI-Suite (EPIWEB v 4.1) were conducted based on smiles notation
Qualifier:
according to
Guideline:
other: Epi Suite
Version / remarks:
4.1
Principles of method if other than guideline:
calculation based on smiles notation
O=C(OCC(O) COCC(O)COC(=O)CCCCCCCCC)CCCCCCCCC
GLP compliance:
no
Remarks:
CALCULATION
Type of method:
other: KOWWIN V 1.68 estimate
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
O=C(OCC(O) COCC(O)COC(=O)CCCCCCCCC)CCCCCCCCC
Key result
Type:
log Pow
Partition coefficient:
6.3
Temp.:
25 °C
pH:
7
Remarks on result:
other: Temperature and pH is not reported and therefore it is assumed that the Temprature and pH are 25C and 7 respectively
Conclusions:
The estimated Log Pow = 6.30
Executive summary:

Epi Suite (v 4.1) QSAR calculation was applied to estimate the log Pow of 6.30 for diester of diglycerol with decanoic acid.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
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:
QSAR calculations applying the valid QSAR calculation tool EPI-Suite (EPIWEB v 4.1) were conducted based on smiles notation
Qualifier:
according to
Guideline:
other: Epi Suite
Version / remarks:
4.1
Principles of method if other than guideline:
calculation based on smiles notation
OCC (O) COCC (O) CO
GLP compliance:
no
Remarks:
CALCULATION
Type of method:
other: KOWWIN V 1.68 estimate
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
OCC (O) COCC (O) CO
Key result
Type:
log Pow
Partition coefficient:
< 0
Temp.:
25 °C
pH:
7
Remarks on result:
other: Temperature and pH is not reported and therefore it is assumed that the Temprature and pH are 25C and 7 respectively
Remarks:
The value is negative
Details on results:
The value is -2.77
Conclusions:
The estimated Log Pow = - 2.77
Executive summary:

Epi Suite (v 4.1) QSAR calculation was applied to estimate the log Pow of -2.77 for diglycerol

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
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:
QSAR calculations applying the valid QSAR calculation tool EPI-Suite (EPIWEB v 4.1) were conducted based on smiles notation
Qualifier:
according to
Guideline:
other: Epi Suite
Version / remarks:
4.1
Principles of method if other than guideline:
calculation based on smiles notation
OCC (O) COCC (O) COCC (O) CO
GLP compliance:
no
Remarks:
CALCULATION
Type of method:
other: KOWWIN V 1.68 estimate
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
OCC (O) COCC (O) COCC (O) CO
Key result
Type:
log Pow
Partition coefficient:
< 0
Temp.:
25 °C
pH:
7
Remarks on result:
other: Temperature and pH is not reported and therefore it is assumed that the Temprature and pH are 25C and 7 respectively
Remarks:
The value is negative
Details on results:
The value is -4.09
Conclusions:
The estimated Log Pow = - 4.09
Executive summary:

Epi Suite (v 4.1) QSAR calculation was applied to estimate the log Pow of -4.09 for triglycerol

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
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:
QSAR calculations applying the valid QSAR calculation tool EPI-Suite (EPIWEB v 4.1) were conducted based on smiles notation
Qualifier:
according to
Guideline:
other: Epi Suite QSAR Calculation
Version / remarks:
v 4.1
Principles of method if other than guideline:
QSAR calculation
Type of method:
other: KOWIN v1.68 estimate
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
smiles notation: CCCCCCCCCC(=O)OC(CO)COCC(O)CO
Key result
Type:
log Pow
Partition coefficient:
1.77
Temp.:
25 °C
pH:
7
Remarks on result:
other: Temperature and pH is not reported and therefore it is assumed that the Temprature and pH are 25C and 7 respectively
Conclusions:
The estimated Log Pow for the main constituent is 1.77
Executive summary:

A QSAR calculation applying EPI-Suite v 4.1 was applied to estimate the Log Pow = 1.77

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
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:
QSAR calculations applying the valid QSAR calculation tool EPI-Suite (EPIWEB v 4.1) were conducted based on smiles notation
Qualifier:
according to
Guideline:
other: Epi Suite
Version / remarks:
4.1
Principles of method if other than guideline:
calculation based on smiles notation
CCCCCCCCCC(=O)OCC(O)COCC(O)COCC(O)CO
GLP compliance:
no
Remarks:
CALCULATION
Type of method:
other: KOWWIN V 1.68 estimate
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
CCCCCCCCCC(=O)OCC(O)COCC(O)COCC(O)CO
Key result
Type:
log Pow
Partition coefficient:
0.44
Temp.:
25 °C
pH:
7
Remarks on result:
other: Temperature and pH is not reported and therefore it is assumed that the Temprature and pH are 25C and 7 respectively
Conclusions:
The estimated Log Pow = 0.44
Executive summary:

Epi Suite (v 4.1) QSAR calculation was applied to estimate the log Pow of 0.44 for monoester of triglycerol with decanoic acid.

Description of key information

The estimated Log Pow for the monoester of diglycerol with decanoic acid (main constituent, 65 -85%) is 1.77

The estimated Log Pow for the diester of diglycerol with decanoic acid (5 -25%) is 6.30

The estimated Log Pow for diglycerol (1 -15%) is -2.77

The estimated LogPow for the monoester of triglycerol with decanoic acid (0 -7%) is 0.44

The estimated Log Pow for triglycerol (0 -2%) is -4.09

The Log Pow based on a weighted average of the Log Pow for the constituents in the UVCB substance is 2.02.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.77
at the temperature of:
20 °C

Additional information

The Log Pow based on a weighted average of the Log Pow for the constituents in the UVCB substance is 2.02.