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Physical & Chemical properties

Water solubility

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Administrative data

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting 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

2. MODEL (incl. version number) : WATERNT v1.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : WATERNT requires only a chemical structure to estimate a solubility. Structures are entered into WATERNT by SMILES (Simplified Molecular Input Line Entry System) notations.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The Water Solubility Program (WATERNT) estimates the water solubility of organic compounds at 25°C.  

5. APPLICABILITY DOMAIN
The fragments which compose the substance are listed in the domain of the model.

6. ADEQUACY OF THE RESULT
WATERNT automatically retrieves experimental water solubility values from a database containing more than 6200 organic compounds with measured values.  When a SMILES structure matches a database structure (via an exact atom-to-atom connection match), the experimental water solubility value is retrieved and shown in the Results Window.

Data source

Reference
Reference Type:
other: (Q)SAR prediction
Title:
Water Sol (v1.01 est)
Author:
Epi Suite
Year:
2018

Materials and methods

Test guideline
Qualifier:
no guideline required
GLP compliance:
no
Remarks:
not relevant
Type of method:
other: estimation

Test material

Specific details on test material used for the study:
not specified

Results and discussion

Water solubility
Key result
Water solubility:
1 127.7 mg/L
Conc. based on:
other: fragments

Applicant's summary and conclusion

Conclusions:
Water Solubility (mg/L) at 25°C = 1127.7 (est)