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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
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.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.10
- Model(s) used: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
3.24
Remarks on result:
other: QSAR result, therefore no information available on temperature and pH

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

2

-CH3   [aliphatic carbon]

0.5473

1.0946

Frag

18

-CH2-  [aliphatic carbon]

0.4911

8.8398

Frag

4

-O-    [oxygen, aliphatic attach]

-1.2566

-5.0264

Frag

2

-C(=O)O [ester, aliphatic attach]

-0.9505

-1.901

Const

Equation Constant

0.2290

Description of key information

log Pow = 3.24 (QSAR, EPI Suite / KOWWIN version 1.68)

Key value for chemical safety assessment

Log Kow (Log Pow):
3.24

Additional information