Organophosphate
esters
(OPEs)
could
cause
adverse
biological
effects
through
binding
to
integrin
αvβ3.
However,
few
studies
have
focused
on
the
activity
and
mechanism
of
OPEs
Herein,
a
comprehensive
evaluation
affinity
mechanisms
αvβ3
was
conducted
by
in
vitro
silico
approaches:
competitive
assay
as
well
pharmacophore,
molecular
docking
QSAR
modeling.
The
results
showed
that
all
18
tested
exhibited
activities
αvβ3;
moreover,
hydrogen
bonds
were
identified
crucial
intermolecular
interaction.
Supportively,
essential
factors,
including
−P=O
structure
OPEs,
key
amino
acid
residues
suitable
cavity
volume
αvβ3,
contribute
formation
bonds.
Besides,
aryl-OPEs
lower
potency
with
than
halogenated-
alkyl-OPEs.
Ultimately,
model
constructed
this
study
effectively
predict
providing
support
for
hazard
risk
assessment
OPEs.
This
comprehensively
elucidates
promote
safety,
environmental
management
these
emerging
pollutants.
Environmental Science & Technology,
Год журнала:
2024,
Номер
unknown
Опубликована: Авг. 20, 2024
The
utilization
of
biochar-catalyzed
peroxymonosulfate
in
advanced
oxidation
processes
(BC-PMS
AOPs)
is
widely
acknowledged
as
an
effective
and
economical
method
for
mitigating
emerging
contaminants
(ECs).
Especially,
state-of-the-art
machine
learning
(ML)
technology
has
been
employed
to
accurately
predict
the
reaction
rate
constants
EC
degradation
BC-PMS
AOPs,
primarily
focusing
on
three
aspects:
performance
prediction,
operating
condition
optimization,
mechanism
interpretation.
However,
its
real
application
specific
optimization
targeting
different
ECs
seldom
considered,
hindering
realization
contaminant-oriented
AOPs.
Herein,
we
propose
a
hierarchical
ML
pipeline
achieve
end-to-end
(E2E)
pattern
addressing
this
issue.
First,
overall
XGB
model,
trained
with
comprehensive
data
set,
can
perform
well
predicting
additionally
providing
basis
further
analysis
various
ECs.
Then,
submodels
clusters
offer
strategies
selection
optimum
option
AOPs
HOMO-LUMO
gaps,
thus
forming
E2E
This
study
not
only
increases
our
understanding
but
also
successfully
bridges
gap
between
model
development
environmental
application.
International Journal of Molecular Sciences,
Год журнала:
2024,
Номер
25(13), С. 6887 - 6887
Опубликована: Июнь 23, 2024
In
recent
decades,
emerging
evidence
has
identified
endocrine
and
neurologic
health
concerns
related
to
exposure
endocrine-disrupting
chemicals
(EDCs),
including
bisphenol
A
(BPA),
certain
per-
polyfluoroalkyl
compounds
(PFASs),
phthalates.
This
resulted
in
consumer
pressure
remove
these
from
the
market,
especially
food-contact
materials
personal
care
products,
driving
their
replacement
with
structurally
or
functionally
similar
substitutes.
However,
"new-generation"
may
be
just
as
more
harmful
than
predecessors
some
have
not
received
adequate
testing.
review
discusses
research
on
early-life
exposures
new-generation
bisphenols,
PFASs,
phthalates
links
neurodevelopmental
behavioral
alterations
zebrafish,
rodents,
humans.
As
a
whole,
suggests
that
BPA
alternatives,
BPAF,
newer
such
GenX,
can
significant
effects
neurodevelopment.
The
need
for
further
research,
regarding
phthalate
replacements
bio-based
is
briefly
discussed.
Environmental Science & Technology Letters,
Год журнала:
2024,
Номер
11(3), С. 208 - 215
Опубликована: Март 1, 2024
Dibutyl
phthalate
(DBP),
extensively
used
as
a
plasticizer,
has
endocrine-disrupting
properties
that
may
increase
the
risk
of
breast
cancer
at
low
concentrations.
However,
previous
studies
on
effects
DBP
mainly
focused
activation
typical
intracellular
receptors,
and
downstream
mechanisms
metabolic
level
have
not
been
well
elucidated.
Therefore,
our
study
applied
metabolomics,
lipidomics,
mass
spectrometry
imaging
(MSI)
techniques
to
investigate
responses
MCF-7
cell
spheroid
(CCS)
exposure.
The
omics
results
showed
exposure
resulted
in
increased
glucose
glutamine
uptake
catabolism
CCS
which
supported
production
nucleotides,
glycerophospholipids,
amino
acids,
providing
sufficient
energy
building
blocks
for
synthesis
DNA/RNA
cytomembrane
necessary
proliferation.
These
were
further
corroborated
by
MSI
data,
showing
enhanced
abundances
ATP,
GMP,
UDP,
lysophosphatidylcholines,
phosphatidylcholines,
phosphatidylethanolamines
treated
with
DBP.
Interestingly,
most
these
biomolecules
predominantly
distributed
proliferative
region.
Our
result
indicated
supply
biosynthetic
substrates
peripheral
area
facilitated
proliferation
CCS,
shedding
new
light
DBP-promoted
development.
The
eco-safety
of
plasticizer
alternative
di-isobutyl
phthalate
(DiBP)
has
received
continued
concerns
owing
to
its
large
usage
as
a
and
high
detection
frequency
in
environments.
concentrations
dibutyl
(DBP)
DiBP
the
surface
waters
ranged
from
ng/L
μg/L.
However,
accurate
ecological
risk
assessment
alternatives
is
limited
by
data
on
toxic
effects
potencies.
interspecies
correlation
estimation
(ICE)
model
combined
with
species
sensitivity
distribution
(SSD)
was
used
assess
DBP
DiBP.
acute
reproductive
predicted
no-effect
(PNECs)
were
derived
0.05
mg/L
1.23
μg/L
for
0.16
0.51
based
ICE-SSD
models.
Our
results
showed
that
risks
(risk
quotient
(RQ)
<
0.1)
mainland
China
waterbodies,
except
Hangzhou
Bay,
acceptable.
quotients
indicated
Yangtze
River
(RQ
=
1.55
0.48),
Hun
1.74
6.03),
Bay
7.33
13.49)
had
relatively
levels
PNECs
Furthermore,
joint
probability
curves
needed
further
concern.
Thus,
could
effectively
compensate
lack
toxicity
assessment.
