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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method, peer-reviewed.
Justification for type of information:
1. SOFTWARE
EPI Suite v4.10 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.00. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
For further details please see under "Any other information on materials and methods incl. tables".
GLP compliance:
no
Remarks:
Calculation
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
24.73
Remarks on result:
other: QSAR result, therefore no information on temperature an pH available

QSAR result; pH and temperatureare not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
1. SOFTWARE
EPI Suite v4.10 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
7.64
Remarks on result:
other: QSAR result, therefore no information on temperature an pH available

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
1. SOFTWARE
EPI Suite v4.10 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
17.05
Remarks on result:
other: QSAR result, therefore no information on temperature an pH available

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
1. SOFTWARE
EPI Suite v4.10 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
8.4
Remarks on result:
other: QSAR result, therefore no information on temperature an pH available

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

log Pow >7.64

Key value for chemical safety assessment

Additional information

The log Pow of the substance fatty acids, C16-18 (even numbered) and C16-18unsatd. (even numbered), mono-, diesters with neopentyl glycol and di-, triesters with trimethylolpropane (CAS 85186 -92 -1) was determined by QSAR calculation with KOWWIN (v1.68) for the single components.

As the results for the two larger components exceed the applicability domain of the model, the value is given as log Pow >10 (C18:1 NPG di: log Pow = 17.05; C18:1 TMP tri: log Pow = 24.73).