Example WsKow Data Entry, Structure Window, and Results
The WskowWin Program has three separate, place-able Windows: (1) a
data entry window, (2) a detail results window, (3) and a structure
depiction window. An example data entry screen and structure window are
shown here. The example results output is shown below.
WsKow Estimation
Results for 2-Nitrotoluene
This estimation for 2-Nitrotoluene produces the following
results:
Water Sol: 485.9 mg/L
Experimental Water Solubility Database Match:
Name : 2-NITROTOLUENE
CAS Num : 000088-72-2
Exp WSol : 650 mg/L (30 deg C)
Exp Ref : YALKOWSKY,SH & DANNENFELSER,RM (1992)
SMILES : Cc1ccccc1N(=O)(=O)
CHEM : 2-Nitrotoluene
MOL FOR: C7 H7 N1 O2
MOL WT : 137.14
------------------------- WSKOW v1.40 Results --------------
Log Kow (estimated) : 2.36
Log Kow (experimental): 2.30
Cas No: 000088-72-2
Name : 2-Nitrotoluene
Refer : Hansch,C et al. (1995)
Log Kow used by Water solubility estimates: 2.30
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) = -10.00 deg C (Use Tm = 25 for all liquids)
Correction(s): Value
-------------------- -----
Nitro (-NO2) -0.505
Log Water Solubility (in moles/L) : -2.451
Water Solubility at 25 deg C (mg/L): 485.9
WsKow uses four data
entry fields as follows:
SMILES: this is
the structure of the compound as a SMILES notation (required)...a
maximum of 360 characters is allowed in this field.
NAME: this is
the name or ID of the compound; it is optional (not required for
estimation).
Melting Pt: this
is measured melting point of the compound in deg C; this field is
optional (not required for estimation). When left blank, Wskow uses an
estimation equation that excludes melting point. In terms of method
accuracy, this equation is not as good as the equation that uses a
measured melting point... if a melting point is available, it should be
entered here!
Log Kow: this is
a known value for the log octanol-water partition coefficient; it is
optional (not required for estimation). When a value is entered here, it
is used to estimate WSol rather than the estimate Kow or a Kow retrieved
from the experimental database.
Wskow estimates a log
Kow for every SMILES notation by using the estimation engine from
Syracuse Research Corporation's Kowwin Program. Wskow also automatically
retrieves experimental log Kow values from a database containing more
than 13100 organic compounds with reliably measured values. When a
SMILES structure matches a database structure (via an exact atom-to-atom
connection match), the experimental log Kow value is retrieved and used
to predict Wsol rather than the estimated value. |
