SSPP
Solvomix: Solubility Prediction Package
Introducing Solvomix
User guide to Solvomix
Developed by:
Mohammad Amin Abolghassemi Fakhree and Abolghasem Jouyban
Kimia Research Institute, Tabriz, Iran.
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Introducing Solvomix
What is Solvomix?
Environment of Solvomix
Quick lunch bar
Available solubility prediction methods
Solubility prediction in water-cosolvent mixture, using known
solubility in water and cosolvent
Solubility prediction in water-cosolvent mixture, using known
solubility in water
Solubility prediction in monosolvent
Solubility prediction in water, using solute's melting point and
logarithm of partition coefficient
Solubility prediction in neat solvents, using Abraham's solute
parameters
Unit conversion
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What is Solvomix?
Solvomix is combination of solvent-o-mixture, whereas the main field of this software
is solubility. By using Solvomix, one can estimate or even predict solubility data in
neat and mixed solvents. In this version it's been focused on aqueous solubility and
solubility in water-cosolvent systems.
The software provides solubility amounts within an acceptable error range which can
be applied by scientists and experimentalists in their researches to make their work
load lower.
And also a section was provided for unit conversion purposes which are frequent in
field of solubility.
Solvomix provides following capabilities:
1 Solubility prediction in water,
2 Solubility prediction in neat solvents,
3 Solubility prediction in water-cosolvent mixtures,
4 Maximum or minimum solubility amounts in mixtures of water-cosolvent,
5 Suitable amount of cosolvent for a desired solubility,
6 Unit conversion.
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Environment of Solvomix
Quick lunch bar
Lists available
solubility prediction
options
Solubility unit
conversion
options
Shows about form
Terminate the program
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Quick lunch bar
Shortcut for unit conversion part
Shortcut for solubility prediction in water-cosolvent mixture, using known
solubility in water and cosolvent
Shortcut for solubility prediction in water-cosolvent mixture, using known
solubility in water
Shortcut for solubility prediction in water, using melting point and logarithm
of partition coefficient
Shortcut for solubility prediction in neat solvents, using Abraham's solute
parameters
Shows about form
Helps to use Solvomix
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Available solubility prediction methods
Solubility prediction in
water-cosolvent
mixture, using known
solubility in water and
cosolvent
Solubility prediction in
water-cosolvent
mixture, using known
solubility in water
Solubility prediction in
neat solvents
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Solubility prediction in water-cosolvent mixtures, using known
solubility data in water and cosolvent
Absolute
temperature
Choose from
here what
cosolvent you
are working with
Volume fraction
of cosolvent
Logarithm of
solubility
amount in water
Trends of
solubility change
in watercosolvent
Logarithm of
solubility
amount in
cosolvent
Logarithm of
solubility
amount in watercosolvent
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Choose this
option, if you
want to predict
solubility
amount in a
known volume
fraction of
cosolvent
Choose these
options, if you
want to find
volume fraction
of cosolvent for
maximum or
minimum
solubility
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Choose this
option, if you
want to find
volume fraction
of cosolvent for
a desired
solubility
amount
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Solubility prediction in water-cosolvent mixtures, using known
solubility in water
Logarithm of
solubility
amount in water
Choose from here
what cosolvent you
are working with
Logarithm of
solute's partition
coefficient
Trends of solubility
changes in mixture
of water-cosolvent
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Solubility prediction in mono-solvents
Solubility prediction in
water, using solute's
melting point and
logarithm of partition
coefficient
Solubility prediction in
neat solvents, using
Abraham's solute
parameters
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Solubility prediction in water, using solute's melting point and
logarithm of partition coefficient
Melting point of
solute in degree
of centigrade
Logarithm of
solute's partition
coefficient
Logarithm of molar solubility amount in water
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Solubility prediction in neat solvents, using Abraham's solute
parameters
S is the
dipolarity/polarizabil
ity of the solute
V is the McGowan
volume of the solute in
unit of 0.01
(cm3/mole(
E is the excess molar
refraction
B, denotes the solute’s
hydrogen-bond basicity
A, denotes the solute’s
hydrogen-bond acidity
Logarithm of molar
solubility amount in
neat solvent
Choose from here
what solvent you are
working with
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Unit conversion
Mole fraction
solubility of solute
Molar solubility of
solute
Molecular weight of
solvent
Gram per liter
solubility of solute
Density of solution
Molecular weight of
solute
Mass fraction of
cosolvent
Volume fraction of
cosolvent
Mole fraction of
cosolvent
Molecular weight of
cosolvent
Density of cosolvent
Decimal
number
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Natural
logarithm of
number
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Decimal
logarithm of
number
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User guide to Solvomix
Estimating aqueous solubility
Solubility in neat solvents
Solubility prediction in water-cosolvent mixture
(Using two experimental data point)
Solubility prediction in water-cosolvent mixture
(Using one experimental data point)
Finding maximum & minimum solubility amounts in mixture of
water-cosolvent
Determining fraction of cosolvent for a desired solubility amount
Unit conversion
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Estimating aqueous solubility
For calculation of aqueous solubility, there are two ways: using of melting point and
logarithm of partition coefficient of solute (LogP), or Abraham's solute parameters as
input data. Melting point and LogP are two available data points for most of solutes,
therefore the model used for prediction of aqueous solubility, is the general solubility
equation (GSE) of Yalkowsky.
For performing an estimation of aqueous solubility, do following steps:
1- Run Solvomix,
23456-
Choose
from quick lunch bar,
Input melting point of solute in degree of centigrade,
Input LogP of solute (Experimental or Calculated values)
Click "Compute" or press enter,
Your result will be shown in front of "LogSw:" in mole per liter unit.
For a more accurate prediction of solubility in water or other solvents, go to the next
page.
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Solubility in neat solvents
As mentioned before, solubility prediction using Abraham's solute parameters is an
alternative and requires more input parameters.
For prediction of solubility of solute in a neat solvent, do following steps:
1- Run Solvomix,
23456-
Choose
from quick lunch bar,
Enter requested Abraham's solute parameters,
Choose your desired solvent from drop-down menu,
Click "Compute" or press enter,
Your result will be shown in front of "LogS:" in mole per liter.
* These parameters should be experimental, but may be calculated amounts using
Pharma-Algorithm's WebBoxes will work, too.
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Solubility prediction in water-cosolvent mixtures
(Using two experimental data point)
The unique advantage point of Solvomix is its ability to predict solubility in mixture
of water and commonly used cosolvents at various temperatures.
Solvomix provides two approaches: one using two experimental data point of
solubility of solute in water and cosolvent and the other using only one experimental
data point of solubility of solute in water.
First approach provides more accurate predictions and the second approach provides
acceptable prediction using only one experimental data point.
For prediction of solubility of solute in a neat solvent, do following steps:
1- Run Solvomix,
2345-
Choose
from quick lunch bar,
Choose "Solubility in VolFc" option,
Choose your cosolvent from drop-down menu,
Enter absolute temperature, volume fraction of cosolvent, decimal logarithm
of solubility in water and cosolvent,
6- Click "Compute" or press enter,
7- Your result will be shown in front of "LogSm:" in solubility unit of neat
solvents. And also trends of changes in solubility amounts are shown in right
of form.
If only available experimental solubility data point for solute is its solubility in water,
go to next page.
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Solubility prediction in water-cosolvent mixtures
(Using one experimental data point)
Another approach has been provided by Solvomix for prediction of solubility in
mixtures of water-cosolvent, employs aqueous solubility datum as input data.
Follow the steps:
1- Run Solvomix,
234567-
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Choose
from quick lunch bar,
Choose your cosolvent from drop-down menu,
Enter aqueous solubility of solute, in mole per liter,
Enter LogP (Experimental or Calculated)
Click "Compute" or press enter,
Solubility data will be shown as a function of volume fraction of the
cosolvent.
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Finding maximum & minimum solubility values in mixtures of
water-cosolvent
If solubility data in water and cosolvent are available for a solute, it is possible to find
maximum and minimum solubility amounts in mixture of water-cosolvent.
For finding maximum solubility, do followings:
1- Run Solvomix,
2345-
Choose
from quick lunch bar,
Choose "Fmax" option,
Choose your cosolvent from drop-down menu,
Enter absolute temperature, decimal logarithm of solubility in water and
cosolvent,
6- Click "Compute" or press enter,
7- Your result will be shown in front of "LogSm:" in solubility unit of neat
solvents. The "VolFc" amount, is equal to the fraction of cosolvent which
provides maximum solubility.
For finding minimum solubility, do followings:
1- Run Solvomix,
2345-
Choose
from quick lunch bar,
Choose "Fmin" option,
Choose your cosolvent from drop-down menu,
Enter absolute temperature, decimal logarithm of solubility in water and
cosolvent,
6- Click "Compute" or press enter,
7- Your result will be shown in front of "LogSm:" in solubility unit of neat
solvents. The "VolFc" amount, is equal to the fraction of cosolvent which
provides minimum solubility.
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Determining fraction of cosolvent for a desired solubility amount
The purpose of cosolvency is to reach a required amount of solubility, by addition of
cosolvent. So the ability to find the amount of this addition is important and useful.
Do the following steps to find required amount of cosolvent for a desired solubility
amount:
1- Run Solvomix,
2345-
Choose
from quick lunch bar,
Choose "VolFc for desired Sm" option,
Choose your cosolvent from drop-down menu,
Enter absolute temperature, decimal logarithm of solubility in water and
cosolvent and desired solubility amount in mixture of water-cosolvent,
6- Click "Compute" or press enter,
7- Your result will be shown in front of "VolFc" as volume fraction of cosolvent.
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Unit conversion
There are different types of units for describing solubility amount in solvents. Also
there are different types of units for describing fraction of water or cosolvent in their
mixtures. So, there is an urgent need in almost every solubility calculation to convert
these units to each other.
A simple and useful unit converter for this purpose was provided.
For converting solubility units to each other, do the followings:
1- Run Solvomix,
2345-
Choose
from quick lunch bar,
In "Solubility Unit Conversion" section, fill required data,
Click "Compute" or press enter,
The other text boxes will become unable and shows the amounts in relation
with entered data.
For converting solvent fraction units to each others, do the followings:
1- Run Solvomix,
2345-
Choose
from quick lunch bar,
In "Solvent Fraction Conversion" section, fill required data,
Click "Compute" or press enter,
The other text boxes will become unable and shows the amounts in relation
with entered data.
And also there is a simple calculator for converting decimal number, decimal
logarithm of number and natural logarithm of number to each others.
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