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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
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 EPA (USA) & WSKOWWIN
2. MODEL (incl. version number)
EPI-SUITE v4.11
WSKOW v1.42
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Clc1ccc(c(Cl)c1C)C(=O)C(=C\NC2CC2)/C(=O)OCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF in "Attached justification"
5. APPLICABILITY DOMAIN
See QPRF in "Attached justification"

6. ADEQUACY OF THE RESULT
See QPRF in "Attached justification"
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. P.H. Howard and R.S. Boethling.1996. Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.
GLP compliance:
no
Type of method:
other: calculation
Key result
Water solubility:
52.11 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: calculated value

WSKOW predicted that the test item has a Water solubility of 52.11 mg/l at 25 ºC.

Conclusions:
The predicted Water solubility of the test item is 52.11 mg/l at 25ºC.
Executive summary:

The water solubility was calculated using EPI SUITE (EPA, USA) v4.11 and WSKOW v1.42, accepteded calculation method. The predicted Water solubility of the test item is 52.11 mg/l at 25ºC.

Description of key information

Key study. QSAR according to REACH guidance on QSARs R.6, non GLP. The predicted Water solubility of the test item is 52.11 mg/l at 25ºC.

Key value for chemical safety assessment

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

Additional information

The water solubility was calculated using EPI SUITE (EPA, USA) v4.11 and WSKOW v1.42, accepteded calculation method. The predicted Water solubility of the test item is 52.11 mg/l at 25ºC.

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