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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2012
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
Remarks:
Documented QSAR from a well established program. Assessment of applicability domain has been made.
Justification for type of information:
QMRF and QPRF are attached
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
The following literature describes the program and method:
1. Atom/fragment contribution method for estimating octanol-water partition coefficients. Meylan, W.M. and P.H. Howard, J. Pharm. Sci., 1995, 84, 83-92.
2. An approach to determining applicability domains for QSAR group contribution models: An analysis of SRC KOWWIN Nikolova-Jeliazkova, N. and Jaworska, J., ATLA, 2005, 33, 461-470.
3. A comparison of commercially available software for the prediction of partition coefficient”, Dearden J.C., Netzeva T.I., Bibby R. in Designing Drugs and Crop Protectants: Processes, Problems and Solutions, Ford M., Livingstone D., Dearden J. and van de Waterbeemd H. (Eds.), Blackwell, Oxford, 2003, p168-169.
GLP compliance:
no
Type of method:
other: Calculated with KOWWIN 1.67a
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILE: FC(F)(F)OC(F)=C(F)F
Analytical method:
other: not applicable
Key result
Type:
log Pow
Partition coefficient:
1.42
Remarks on result:
other: KOWWIN predictions do not account for temperature or pH.

The KOWWIN training set spans a log Kowrange of -4.57 to 8.19. The predicted log Kowfalls within this range.

The KOWWIN training set of 2447 compounds covers the molecular weight range 18 - 720 g/mol, average 200 g/mol. The test substance (166 g/mol) falls within that range. 

The identified fragments are well represented within the training set (training set fragments are listed in the KOWWIN Help, Appendix D

Conclusions:
The prediction is considered reliable.

Description of key information

The Log Kow of PMVE was predicted by QSAR to be 1.42. (KOWWIN v1.67a, EPISUITE v4.00)

Key value for chemical safety assessment

Log Kow (Log Pow):
1.42

Additional information

Because the gaseous nature of PMVE several technical difficulties are anticipated in experimentally determine the partition coefficient of the substance and, consequently, in obtaining meaningful results. The experimental determinaiton was therefore not performed. However, the Kow is a key properties for environmental fate assessment and therefore the Log Kow was estimated by QSAR (KOWWIN model v.1.67a, EPI Suite v 4.0). The model and the prediction were evaluated for reliability and judged suitable for the use in risk assessment.