The Science of The Total Environment,
Год журнала:
2024,
Номер
947, С. 174443 - 174443
Опубликована: Июль 2, 2024
Liquid
crystal
monomers
(LCMs)
are
a
class
of
emerging
contaminants
concern
predicted
to
be
persistent,
bioaccumulative
and
toxic
(PBT).
Being
one
the
key
components
in
liquid
displays
(LCDs),
disposal
LCD
containing
devices
is
closely
related
emission
LCMs
into
environment.
have
been
detected
wide
range
environmental
matrices
including
dust,
sediment,
soil,
sewage
leachate,
air,
with
concentration
ranges
between
17
2121
ng/g
found
indoor
residential
dust.
Furthermore,
they
on
human
skin
at
concentrations
up
2,071,000
ng/m
Environmental Science & Technology,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 6, 2025
Liquid
crystal
monomers
(LCMs)
have
emerged
as
a
new
class
of
contaminants,
yet
their
health
risks
remain
unclear
due
to
limited
toxicity
data.
This
study
assessed
46
structurally
diverse
LCMs
using
primary
mouse
hepatocytes,
revealing
significant
cytotoxicity
in
22
compounds,
particularly
3OCB,
tFMeO-3cHtFT,
2OdF3B,
2O2cHdFB,
and
2CB.
To
predict
across
thousands
reported
LCMs,
classification
models
quantitative
structure-activity
relationship
(QSAR)
were
developed.
For
five
optimal
models,
sensitivity,
specificity,
prediction
accuracy
for
the
respective
training
validation
sets
>0.900.
In
terms
prediction,
we
established
k-nearest
neighbor-based
QSAR
model,
its
coefficient
determination
(R2),
leave-one-out
cross-validation
Q2
(Q2LOO),
externally
explained
variance
(Q2EXT),
concordance
correlation
(CCC)
all
greater
than
0.850.
These
integrated
into
CytoToxLCM
software,
enabling
high-throughput
screening
1127
LCMs.
The
results
virtual
showed
that
over
40%
predicted
be
cytotoxic,
with
fluorinated
ranking
most
toxic.
this
are
reliable
predicting
or
untested
aiding
better
understanding
potential
hepatotoxic
effects
contributing
design
safer
industrial
application
alternatives.
