N-ethyl-o-toluidine

Water solubility

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)