Registration Dossier

Administrative data

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
other information
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 limited documentation / justification

Data source

Referenceopen allclose all

Reference Type:
other: QSAR-tool
Title:
Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11: (WSKOW v1.42)
Author:
United States Environmental Protection Agency, Washington, DC, USA.
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Reference Type:
review article or handbook
Title:
Exploring QSAR - Hydrophobic, Electronic, and Steric Constants
Author:
Hansch, C., Leo, A., D. Hoekman
Year:
1995
Bibliographic source:
Washington, DC: American Chemical Society., 1995

Materials and methods

Principles of method if other than guideline:
WSKOW accepts experimental Log Kow and MP values, and its accuracy greatly improved if an experimental MP is entered.

Results and discussion

Water solubility
Key result
Water solubility:
47 850 mg/L
Temp.:
25 °C

Any other information on results incl. tables

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

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

 

Water Sol: 4.785e+004 mg/L

 

SMILES : c1ccc(cc1)S(=O)(=O)NN

CHEM  : Benzenesulphonohydrazide

MOL FOR: C6 H8 N2 O2 S1

MOL WT : 172.20

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

Log Kow (estimated) : 0.01

Log Kow (experimental): -0.14

Cas No: 000080-17-1

Name : BENZENESULFONIC ACID HYDRAZIDE

Refer : HANSCH,C ET AL.(1995)

Log Kow used by Water solubility estimates: 0.00 (user entered)

 

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) = 102.00 deg C (Use Tm = 25 for all liquids)

 

Correction(s):        Value

--------------------  -----

No Applicable Correction Factors

 

Log Water Solubility (in moles/L) : -0.556

Water Solubility at 25 deg C (mg/L): 4.785e+004

Applicant's summary and conclusion