Scientific Reports,
Год журнала:
2023,
Номер
13(1)
Опубликована: Ноя. 29, 2023
In
this
study,
the
solubilities
of
codeine
phosphate,
a
widely
used
pain
reliever,
in
supercritical
carbon
dioxide
(SC-CO2)
were
measured
under
various
pressures
and
temperature
conditions.
The
lowest
determined
mole
fraction
phosphate
SC-CO2
was
1.297
×
10-5
at
308
K
12
MPa,
while
highest
6.502
338
27
MPa.
These
then
modeled
using
equation
state
model,
specifically
Peng-Robinson
model.
A
selection
density
models,
including
Chrastil
Mendez-Santiago
Teja
Bartle
et
al.
Sodeifian
Reddy-Garlapati
also
employed.
Additionally,
three
forms
solid-liquid
equilibrium
commonly
called
expanded
liquid
models
(ELMs),
used.
average
solvation
enthalpy
associated
with
solubility
calculated
to
be
-
16.97
kJ/mol.
ELMs
provided
satisfactory
correlation
data,
corresponding
absolute
relative
deviation
percent
(AARD%)
12.63%.
most
accurate
ELM
model
recorded
AARD%
AICc
values
8.89%
589.79,
respectively.
Journal of CO2 Utilization,
Год журнала:
2024,
Номер
80, С. 102687 - 102687
Опубликована: Янв. 31, 2024
The
solubility
of
dapagliflozin
propanediol
monohydrate
(DPM)
in
supercritical
carbon
dioxide
(SC-CO2)
was
determined
for
the
first
time.
operating
temperature
and
pressure
ranged
from
308
to
338
K
120
270
bar,
with
range
mole
fractions
(1.517–7.933)
×
10−5,
respectively.
Two
groups
thermodynamic
models
were
utilized
analyze
experimental
results.
group
consisted
10
empirical
semi-empirical
3
6
adjustable
parameters
that
relied
on
temperature,
pressure,
density.
second
involved
Peng-Robinson
equations
state
(PR-EoS)
combined
van
der
Waals
mixing
rule.
Subsequently,
a
new
model
4
proposed
its
results
compared
those
three
most
powerful
models.
demonstrated
superiority
over
alternative
establishing
correlation
data,
achieving
an
AARD
14.1%.
To
evaluate
robustness
precision
model,
information
27
datasets
(found
literature),
along
outcomes
DPM
drug,
employed.
findings
outperformed
other
significantly
displayed
capability
accurately
correlate
notable
accuracy.
Finally,
total
(41.74
kJ/mol)
vaporization
(63.03
enthalpies
drug
determined,
Scientific Reports,
Год журнала:
2025,
Номер
15(1)
Опубликована: Фев. 12, 2025
Accurate
estimation
of
the
solubility
solid
drugs
(SDs)
in
supercritical
carbon
dioxide
(SC-CO2)
plays
an
essential
role
related
technologies.
In
this
study,
artificial
intelligence
models
(AIMs)
by
gene
expression
programming
(GEP)
and
adaptive
neuro-fuzzy
inference
system
(ANFIS)
methods
were
applied
to
estimate
SDs
SC-CO2.
Hence,
a
comprehensive
database
(1816
datasets)
comprising
operational
conditions
(T,
P)
wide
ranges
(308–348.2
K
80–400
bar),
SD's
molecular
weight
(MWSDs),
melting
point
(MPSDs)
gathered.
Investigation
analysis
models'
strength
showed
that
model
developed
ANFIS
exhibited
more
satisfactory
approximation
than
GEP
model.
According
optimized
model,
statistical
parameters
R2,
RMSE,
MAE,
AARD%
obtained,
equivalent
0.991,
0.260,
0.167,
13.890%
for
training
0.990,
0.256,
0.157,
15.273%
validation,
order.
Sensitivity
highest
effect
independent
variables
on
calculating
SC-CO2
belong
MWSDs,
P,
MPSDs,
T,
respectively.
Therefore,
MWSDs
is
key
factor
modeling
various
Comparing
estimated
results
obtained
from
AIM
with
previous
semi-empirical
AIMs
could
be
accurate
ChemBioEng Reviews,
Год журнала:
2022,
Номер
10(2), С. 133 - 166
Опубликована: Дек. 7, 2022
Abstract
Supercritical
carbon
dioxide
(SC‐CO
2
)
is
CO
that
stored
beyond
its
critical
point
of
7.4
MPa
and
31.1
°C.
Given
the
request
for
consumption
a
green
solvent
environment,
SC‐CO
widely
utilized
in
chemical,
food,
pharmaceutical
industries.
To
design
material
drug
production
processes
using
supercritical
fluid
(SCF)
technology,
knowledge
their
solubility
important.
Temperature
pressure
are
main
factors
study
solubility.
Solubility
data
then
evaluated
equation
state,
semi‐empirical,
intelligence
models
to
establish
suitable
correlations.
one
most
important
materials
used
SCFs
Another
application
field
extraction
reduce
organic
solvents.
Nanoparticles
industry
another
advantage
.
Micro
nanoparticles
can
be
produced
SCF
techniques.
In
this
review,
applications
solubility,
valuable
materials,
reported
discussed.
Finally,
challenges
explained.
Scientific Reports,
Год журнала:
2023,
Номер
13(1)
Опубликована: Авг. 9, 2023
Nilotinib
hydrochloride
monohydrate
(NHM)
is
an
anti-cancer
drug
whose
solubility
was
statically
determined
in
supercritical
carbon
dioxide
(SC-CO2)
for
the
first
time
at
various
temperatures
(308-338
K)
and
pressures
(120-270
bar).
The
mole
fraction
of
dissolved
SC-CO2
ranged
from
0.1
×
10-5
to
0.59
10-5,
corresponding
range
0.016-0.094
g/L.
Four
sets
models
were
employed
evaluate
correlation
experimental
data;
(1)
ten
empirical
semi-empirical
with
three
six
adjustable
parameters,
such
as
Chrastil,
Bartle,
Sparks,
Sodeifian,
Mendez-Santiago
Teja
(MST),
Bian,
Jouyban,
Garlapati-Madras,
Gordillo,
Jafari-Nejad;
(2)
Peng-Robinson
equation
state
(Van
der
Waals
mixing
rule,
had
AARD%
10.73);
(3)
expanded
liquid
theory
(modified
Wilson
model,
on
average,
AARD
this
model
11.28%);
(4)
machine
learning
(ML)
algorithms
(random
forest,
decision
trees,
multilayer
perceptron,
deep
neural
network
respective
R2
values
0.9933,
0.9799,
0.9724
0.9701).
All
showed
acceptable
agreement
data,
among
them,
Bian
exhibited
excellent
performance
8.11.
Finally,
vaporization
(73.49
kJ/mol)
solvation
(-
21.14
enthalpies
also
calculated
time.
Scientific Reports,
Год журнала:
2023,
Номер
13(1)
Опубликована: Фев. 7, 2023
Palbociclib
is
a
poorly
water-soluble
medicine
which
acts
against
metastatic
breast
cancer
cells.
Among
various
techniques
to
improve
the
solubility
of
this
medicine,
applying
supercritical
technologies
produce
micro-
and
nano-sized
particles
possible
option.
For
purpose,
extraction
data
required.
In
research,
palbociclib
in
carbon
dioxide
(ScCO2)
at
different
equilibrium
conditions
was
measured
temperatures
between
308
338
K
pressures
within
12-27
MPa,
for
first
time.
The
minimum
maximum
were
found
be
8.1
×
10-7
(at
12
MPa)
2.03
10-5
27
MPa),
respectively.
Thereafter,
two
sets
models,
including
ten
semi-empirical
equations
three
Peng-Robinson
(PR)
based
integrated
models
used
correlate
experimental
data.
Bian's
model
PR
equation
state
using
van
der
Waals
mixing
rules
(PR
+
vdW)
showed
better
accuracy
among
examined
Furthermore,
self-consistency
obtained
confirmed
distinct
models.
At
last,
total
vaporization
enthalpies
ScCO2
calculated
from
correlation
results
estimated
40.41
52.67
kJ/mol,
Scientific Reports,
Год журнала:
2023,
Номер
13(1)
Опубликована: Май 19, 2023
A
supercritical
fluid,
such
as
carbon
dioxide
(scCO2)
is
increasingly
used
for
the
micronization
of
pharmaceuticals
in
recent
past.
The
role
scCO2
a
green
solvent
fluid
(SCF)
process
decided
by
solubility
information
pharmaceutical
compound
scCO2.
commonly
SCF
processes
are
rapid
expansion
solution
(RESS)
and
antisolvent
precipitation
(SAS).
To
implement
process,
required.
Present
study
aimed
at
both
measuring
modeling
solubilities
hydroxychloroquine
sulfate
(HCQS)
Experiments
were
conducted
various
conditions
(P
=
12
to
27
MPa
T
308
338
K),
first
time.
measured
found
be
ranging
between
(0.0304
×
10-4
0.1459
10-4)
K,
(0.0627
0.3158
318
(0.0982
0.4351
328
(0.1398
0.5515
K.
expand
usage
data,
models
tested.
For
modelling
task
existing
(Chrastil,
reformulated
Chrastil,
Méndez-Santiago
Teja
(MST),
Bartle
et
al.,
Reddy-Garlapati,
Sodeifian
models)
new
set
solvate
complex
considered.
Among
all
investigated
Reddy-Garlapati
able
fit
data
with
least
error.
Finally,
total
solvation
enthalpies
HCQS
calculated
help
model
constants
obtained
from
Chrastil
models.
