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Physical & Chemical properties

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 v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. 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.
Reason / purpose:
reference to other study
Reason / purpose:
reference to other study
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
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.82
Remarks on result:
other: QSAR result, no information on temperature and pH available.

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 3 | -CH3   [aliphatic carbon]               | 0.5473 | 1.6419

 Frag | 12 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.8932

 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614

 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

QSAR result; pH and temperature are not reported.

Conclusions:
The substance fits in the applicability domain of the model. The prediction is valid and can be used for classification and risk assessment.

Description of key information

log Kow: 1.82 (estimated, KOWWIN v1.68)

Key value for chemical safety assessment

Log Kow (Log Pow):
1.82

Additional information

The partition coefficient of test item was estimated by using QSAR model.