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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Water solubility

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
9-10-2020
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
WSKOWWIN (EPIsuite)

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CCC(C1(C)C)CC=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is currently available for this endpoint from the model developer. Methodology documentation/user guide discussing WSKOWWIN model performance have been provided.

5. APPLICABILITY DOMAIN
See attached report

6. ADEQUACY OF THE RESULT
See attached report
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR study
GLP compliance:
no
Other quality assurance:
other: not applicable
Type of method:
other: not applicable
Key result
Water solubility:
111.2 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR result
Details on results:
The input physicochemical parameters fall within the acceptable limits of the model's descriptor domain.
Conclusions:
The water solubility of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 111.2 mg/L using WSKOWWIN model integrated into EPISuite.
Executive summary:

WSKOWWIN v1.42 model integrated into EPISuite was used to predict the water solubility of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde. The water solubility of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 111.2 mg/L at 25 °C.

Description of key information

WSKOWWIN v1.42 model integrated into EPISuite was used to predict the water solubility of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde. The water solubility of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 111.2 mg/L at 25 °C.

Key value for chemical safety assessment

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

Additional information