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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:
March 12, 2018
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 (released in November 2012)

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCOCCOC(=O)C(C)=C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QSAR Model Reporting Format (QMRF) attached.

5. APPLICABILITY DOMAIN
See QSAR Prediction Reporting Format (QPRF) attached.

6. ADEQUACY OF THE RESULT
See QSAR Prediction Reporting Format (QPRF) attached.
Qualifier:
no guideline required
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11 (released in November 2012)
- Model(s) used: KOWWIN v1.68
GLP compliance:
no
Type of method:
calculation method (fragments)
Remarks:
(Atom/Fragment Contribution (AFC) method)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
2.47
Temp.:
25 °C
Remarks on result:
other: KOWWIN v1.68 estimate
Conclusions:
The octanol-water partition coefficient (Log Kow) of 2-butoxyethyl methacrylate was estimated to be 2.47 at 25 °C in KOWWIN v1.68 (EPI Suite v4.11).
Executive summary:

The octanol-water partition coefficient (Kow) of 2-butoxyethyl methacrylate was estimated in the KOWWIN v 1.68 model within EPI Suite v4.11. KOWWIN v1.68 uses the Atom/Fragment Contribution (AFC) method to yield a Log Kow estimate, which initially entails the model separating the molecular structure of the substance into fragments (atoms or larger functional groups) and then summing together the coefficient values assigned by the model to each fragment or functional group. The coefficient values for the individual fragments and groups have been determined from the multiple regression of 2447 experimentally obtained Log Kow values. 2-Butoxyethyl methacrylate was determined to have a Log Kow of 2.47 at 25 °C, which is suggestive of of a low potential to bioaccumulate or adsorb to organic matter.

Description of key information

A Log Kow of 2.47 at 25 °C was determined for the octanol-water partition coefficient endpoint for 2-butoxyethyl methacrylate in the KOWWIN v1.68 model (EPI Suite v4.11).

Key value for chemical safety assessment

Log Kow (Log Pow):
2.47
at the temperature of:
25 °C

Additional information