Registration Dossier

Administrative data

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:
Modelled data provided. Sufficient for assessment.

Data source

Reference
Reference Type:
other: modelled data
Title:
EPISUITE 4.1 Results for F-37
Author:
U.S. EPA
Year:
2018
Bibliographic source:
U.S. EPA
Report Date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Modelled data using an accepted model.
GLP compliance:
no
Type of method:
other: modelled data

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid

Results and discussion

Water solubility
Water solubility:
3 629 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
pH:
7
Remarks on result:
not measured/tested

Any other information on results incl. tables

Water Sol from Kow (WSKOW v1.42) Results:

========================================

Water Sol: 3629 mg/L

SMILES : CC(=O)CC(=O)N(CC(=O)OCC)c1ccccc1

CHEM : F-37

MOL FOR: C14 H17 N1 O4

MOL WT : 263.30

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

Log Kow (estimated) : 0.87

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 0.87

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

Correction(s): Value

-------------------- -----

No Applicable Correction Factors

Log Water Solubility (in moles/L) : -1.861

Water Solubility at 25 deg C (mg/L): 3629

Applicant's summary and conclusion

Conclusions:
The water solubility was estimated to be 3629 mg/L at 25 degrees C.
Executive summary:

The water solubility was estimated using a model. The results are as follows.

Water Sol from Kow (WSKOW v1.42) Results:

========================================

Water Sol: 3629 mg/L

SMILES : CC(=O)CC(=O)N(CC(=O)OCC)c1ccccc1

CHEM : F-37

MOL FOR: C14 H17 N1 O4

MOL WT : 263.30

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

Log Kow (estimated) : 0.87

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 0.87

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

Correction(s): Value

-------------------- -----

No Applicable Correction Factors

Log Water Solubility (in moles/L) : -1.861

Water Solubility at 25 deg C (mg/L): 3629