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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:
February 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 (Estimation Programs Interface) Suite™ (Version 4.11) developed by the U.S. Environmental Protection Agency (EPA) (November 2012)

2. MODEL (incl. version number)
KOWWIN model (version: 1.68)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Input used in model prediction - SMILES: CCC/C=C/CO
- Other identifiers: CAS number: 928-95-0, EC number: 213-191-2, Chemical name: Trans hex-2-en-1-ol, Structural formula: C6H12O, InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Partition Coefficient n-octanol/water (Dependent variable: log Kow).
- Unambiguous algorithm: Methodology is described in Meylan et al (1995).
- Defined domain of applicability: Yes (see attached documents).
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes (see attached documents).
- Mechanistic interpretation: Yes (see attached documents)

5. APPLICABILITY DOMAIN
- Descriptor domain: organic chemicals.
- Structural and mechanistic domains: KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch et al (1979) that is available in the CLOGP Program (Daylight, 1995). See Meylan et al (1995).
- Similarity with analogues in the training set: No structural analogue specified
- Other considerations (as appropriate): N/A

6. ADEQUACY OF THE RESULT
Conclusion: The final result is considered adequate for a regulatory conclusion, as it was predicted using a well-known and defined QSAR model (KOWWIN), which is recommended for estimating the endpoint in question.
Qualifier:
no guideline required
Principles of method if other than guideline:
EPI (Estimation Programs Interface) Suite software was used with a KOWWIN model (v1.68)
Type of method:
other: KOWWIN
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
1.61
Temp.:
25 °C
Remarks on result:
other: QSAR prediction
Conclusions:
The n-octanol/water partition coefficient was determined to be log Kow = 1.61 based on a KOWWIN V1.68 prediction, which is a model available in EPI Suite.
Executive summary:

KOWWIN model (version: 1.68) which is a quantitative structure-activity relationship (QSAR) model available in EPI Suite Version 4.11, was used to estimate the n-octanol/water partition coefficient of Trans-hex-2-en-1-ol. The substance falls within the applicability domain of the model. The log Kow for Trans-hex-2-en-1-ol is estimated at 1.61.

Description of key information

KOWWIN model (version: 1.68) which is a quantitative structure-activity relationship (QSAR) model available in EPI Suite Version 4.11, was used to estimate the n-octanol/water partition coefficient of Trans-hex-2-en-1-ol. The substance falls within the applicability domain of the model. The log Kow for Trans-hex-2-en-1-ol is estimated at 1.61.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.61
at the temperature of:
25 °C

Additional information