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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
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)
WSKOWWIN model (version: 1.42)

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: Water solubility (log Kow and melting point)
- Unambiguous algorithm: Described in (U.S. Environmental Protection Agency (OPPT)): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994) (Meylan and Howard 1994a). A companion document, Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI (Meylan and Howard 1994b). WSKOWWIN™ uses Equation 19 and 20.
- 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: A dataset of 1450 compounds (941 solids, 509 liquids) having reliably measured values for water solubility, log Kow, and melting point was used as the training set for developing the estimation algorithms for water solubility. Standard linear regressions were used to fit water solubility (as log S) with log Kow, melting point, and molecular weight.
- 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 (WSKOWWIN), 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 WSKOWWIN (v1.42) model.
Type of method:
other: WSKOWWIN
Key result
Water solubility:
16 000 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR prediction
Conclusions:
The water solubility was determined to be 16,000 mg/L based on a WSKOWWIN V1.42 prediction, which is a model available in EPI Suite.
Executive summary:

WSKOWWIN model (version: 1.42) which is a quantitative structure-activity relationship (QSAR) model available in EPI Suite Version 4.11, was used to estimate the water solubility of Trans-hex-2-en-1-ol. The substance falls within the applicability domain of the model. The water solubility for Trans-hex-2-en-1-ol is estimated at 16,000 mg/L.

Description of key information

WSKOWWIN model (version: 1.42) which is a quantitative structure-activity relationship (QSAR) model available in EPI Suite Version 4.11, was used to estimate the water solubility of Trans-hex-2-en-1-ol. The substance falls within the applicability domain of the model. The water solubility for Trans-hex-2-en-1-ol is estimated at 16,000 mg/L.

Key value for chemical safety assessment

Water solubility:
16 000 mg/L
at the temperature of:
25 °C

Additional information