Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable OECD QSAR prediction; ECHA agreed method. The current prediction has no applicability domain.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Referenceopen allclose all

Reference Type:
other: OECD QSAR Toolbox
Title:
Unnamed
Year:
2013
Reference Type:
publication
Title:
Unnamed
Year:
2012
Report Date:
2012

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other:
Deviations:
not specified
Principles of method if other than guideline:
EPI Suite calculation of Log Kow (KOWWIN 1.68), using the OECD QSAR Toolbox.
GLP compliance:
no
Remarks:
Not required
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Test material form:
other: Not applicable
Details on test material:
SMILES:C1(C)(C)C2C3(C)C(CC1C2)O3

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
2.87
Remarks on result:
other: Temp, and pH not applicable

Any other information on results incl. tables

The selected model has no domain.

In a dataset of 10,946, the standard deviation was 0.479 and the absolute deviation was 0.356, according to the QSAR Toolbox.

Applicant's summary and conclusion

Conclusions:
A log Kow of 2.87 was predicted for D-alpha pinene epoxide using EPI Suite (KOWWIN v.1.68), via the OECD QSAR Toolbox (v.3.1).
Executive summary:

A log Kow for D-alpha pinene epoxide was calculated using EPI Suite (KOWWIN v.1.68), via the OECD QSAR Toolbox (v.3.1) (OECD, 2013). The current prediction has no applicability domain.

The Log Kow [Log Pow] was estimated to be 2.87.  

According to ECHA guidance, "when no experimental data of high quality are available, or if experimental methods are known to be unreliable, valid (Q)SARs for log Kow may be used...if they are restricted to substances for which their applicability is well characterised" (ECHA, 2012).