ACS ES&T Water,
Год журнала:
2022,
Номер
2(1), С. 247 - 258
Опубликована: Янв. 5, 2022
We
recently
discovered
that
transformation
of
the
neonicotinoid
insecticidal
pharmacophore
alters
sorption
propensity
to
activated
carbon,
with
products
adsorbing
less
than
parent
compounds.
To
assess
environmental
fate
novel
lack
commercially
available
standards,
researchers
must
rely
on
predictive
approaches.
In
this
study,
we
combined
computationally
derived
quantitative
structure–activity
relationship
(QSAR)
parameters
for
neonicotinoids
and
experimentally
determined
Freundlich
partition
constants
(log
KF
carbon
nanotubes
[CNTs]
granular
[GAC])
model
product
sorption.
QSAR
models
based
functionalized/nonfunctionalized
CNTs
(used
generalize/simplify
neonicotinoid-GAC
interactions)
were
iteratively
generated
obtain
a
multiple
linear
regression
could
accurately
predict
using
internal
external
validation
(within
0.5
log
units
value).
The
KF,CNT
values
subsequently
related
KF,GAC
where
GAC
was
predicted
within
0.3
log-units
values.
applied
our
neonicotinoid-specific
suite
(i.e.,
formed
via
hydrolysis,
biotransformation,
chlorination)
do
not
have
standards.
present
modeling
approach
as
an
innovative
yet
relatively
simple
technique
highly
specialized/unique
polar
emerging
contaminants
and/or
cannot
be
traditional
methods
(e.g.,
pp-LFER),
highlights
molecular
properties
drive
interactions
contaminants.
Environmental Science & Technology,
Год журнала:
2023,
Номер
57(3), С. 1353 - 1365
Опубликована: Янв. 10, 2023
Global
demand
for
safe
and
sustainable
water
supplies
necessitates
a
better
understanding
of
contaminant
exposures
in
potential
reuse
waters.
In
this
study,
we
compared
load
contributions
to
surface
from
the
discharge
three
waters
(wastewater
effluent,
urban
stormwater,
agricultural
runoff).
Results
document
substantial
varying
organic-chemical
contribution
effluent
discharges
(e.g.,
disinfection
byproducts
[DBP],
prescription
pharmaceuticals,
industrial/household
chemicals),
stormwater
polycyclic
aromatic
hydrocarbons,
pesticides,
nonprescription
pharmaceuticals),
runoff
pesticides).
Excluding
DBPs,
episodic
storm-event
organic
concentrations
loads
were
comparable
often
exceeded
those
daily
wastewater-effluent
discharges.
We
also
assessed
if
irrigation
corn
resulted
measurable
effects
on
rain-induced
harvested
feedstock.
Overall,
target-organic
491
g
study
field
during
2019
growing
season
did
not
produce
dissolved
organic-contaminant
subsequent
events.
Out
140
detected
organics
source
irrigation,
only
imidacloprid
estrone
had
that
observable
differences
between
effluent-irrigated
nonirrigated
fields.
Analyses
pharmaceuticals
per-/polyfluoroalkyl
substances
at-harvest
corn-plant
samples
two
antibiotics,
norfloxacin
ciprofloxacin,
at
36
70
ng/g,
respectively,
samples;
no
contaminants
noneffluent
irrigated
samples.
