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Diss Factsheets

Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 (v4.1)

2. MODEL (incl. version number)
WSKOWWIN (v1.42)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)C=Cc1ccccc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF

Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
The water solubility was calculated with the help of the computer program WSKOW v1.42 (by US-EPA).

- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: WSKOWWIN v1.42
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
GLP compliance:
no
Remarks:
Not applicable.
Type of method:
other: QSAR prediction
Specific details on test material used for the study:
CC(=O)C=Cc1ccccc1
Water solubility:
1 890 mg/L
Temp.:
25 °C
Remarks on result:
other: predicted, based on an experimental logPow of 2.07 and a melting point of 39.7°C
Details on results:
No further details available.

                 Water Sol: 1890 mg/L

SMILES : CC(=O)C=Cc1ccccc1

CHEM   :

MOL FOR: C10 H10 O1

MOL WT : 146.19

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow  (estimated)  :  2.04

Log Kow (experimental):  2.07

   Cas No: 000122-57-6

   Name  : METHYL STYRYL KETONE

   Refer : HANSCH,C ET AL. (1995)

Log Kow used by Water solubility estimates:  2.07

Equation Used to Make Water Sol estimate:

  Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction

     Melting Pt (Tm) = 39.70 deg C (Use Tm = 25 for all liquids)

     Correction(s):         Value

     --------------------   -----

      No Applicable Correction Factors

  Log Water Solubility  (in moles/L) :  -1.888

  Water Solubility at 25 deg C (mg/L):  1890

Conclusions:
Interpretation of results: soluble (1000-10000 mg/L)
The study report describes a scientifically accepted calculation method for determination of the water solubility using the US-EPA software WSKOW v1.42. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Executive summary:

The water solubility of the test substance was determined by the computer program WSKOW v1.42 (EPIWIN software) by US-EPA. This program estimates the octanol-water partition coefficient as first step and calculates, based on this value, the water solubility of the desired compound. If relevant, the software utilizes different correction factors in its estimation.The calculation for the water solubility of the substance at 25 °C gives a result of 1890 mg/L. Hence the substance can be considered as soluble in water. No applicable correction factors were presented. The experimental melting point of 39.7°C was user-entered for this prediction.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Peer-reviewed database
Principles of method if other than guideline:
experimental result
GLP compliance:
not specified
Type of method:
other: no information available
Water solubility:
1.3 g/L
Temp.:
20 °C
Remarks on result:
other: no more details about conditions stated
Conclusions:
Interpretation of results: soluble (1000-10000 mg/L)
Water solubility = 1.3 g/L
Executive summary:

Water solubility of the substance was reported in a peer-reviewed database with a value of 1.3 g/L.

Description of key information

EPIWIN prediction: 1890 mg/L at 25°C, soluble (WSKOW v1.42)
Peer-reviewed database: 1.3 g/L, soluble (GESTIS)

Key value for chemical safety assessment

Water solubility:
1 890 mg/L
at the temperature of:
25 °C

Additional information

The key value was determined on a QSAR-based approach with the EPIWIN software WSKOW v1.42 by US-EPA and is supported by a peer-reviewed database (GESTIS).