pubs.acs.

org/crt Article

Emission and Gas/Particle Partitioning Characteristics of Nicotine in

Aerosols for Electronic Cigarettes
Jinlu Wu, Yihan Gao, Dian Li, and Naiping Gao*
Cite This: Chem. Res. Toxicol. 2022, 35, 890−897 Read Online

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ABSTRACT: Nicotine is a dependence-producing component in

electronic cigarettes. The nicotine release characteristics of
electronic cigarettes are closely connected with human exposure
Downloaded via PUSAN NATL UNIV on December 23, 2022 at 09:26:00 (UTC).

and respiratory health. In this paper, a theoretical model was

established to study the effects of the compositions of e-liquids and
the heating powers of device on the emission and gas/particle
partitioning characteristics of nicotine in aerosols at equilibrium.
The simulation results of nicotine emissions were compared with
the experimental data. The errors between them were within a
reasonable range. At a larger heating power level, a higher nicotine
yield and a larger vaporization amount of e-liquids could be
observed. Under the same heating power condition, a higher
vegetable glycerin content in e-liquids could result in a lower
nicotine emission. When the heating powers supplied by the device
increased, a larger mass fraction of particle-phase nicotine in aerosols at equilibrium would appear. As more propylene glycol was
added into e-liquids, a lower mass fraction of gas-phase nicotine would exist in aerosols at equilibrium. The results may provide more
information for the industry to set technical standards for electronic cigarettes and for the government department to make
regulatory policies.

1. INTRODUCTION The science behind electronic cigarettes involves an

Electronic cigarettes are also known as electronic nicotine
delivery systems which generate aerosols for inhalation.
Nicotine is a key component in electronic cigarettes that can
satisfy smokers’ addiction. In recent years, the electronic
cigarette products have been popular all over the world.
Electronic cigarettes play a role in replacing traditional
cigarettes. The most important function of the device is to
deliver a safe dose of nicotine to the respiratory system in a
controllable way. It can help smokers gradually reduce the
nicotine intake until they completely change smoking habits.
As a result of no high-temperature combustion phenomenon,
the heating temperatures of electronic cigarettes are much
lower than those of the burning cigarettes. The electronic
cigarettes could reduce the complexities and concentrations of
harmful chemicals in aerosols compared with the traditional
cigarettes.1 It substantially reduces smokers’ exposures to the
toxic substances.2,3 The effects of harm reduction brought by
electronic cigarettes are effective.4−6 The success rates of
smoking cessation through the use of electronic cigarettes are
nearly twice that of nicotine replacement therapy, such as
nicotine patches and nicotine gum.7 The effectiveness of
electronic cigarettes used for the smoking cessation treatment
has been verified.7−9 Therefore, the studies of nicotine release
characteristics of electronic cigarettes are helpful for us to
comprehensively understand the smoking cessation behaviors.
interesting and interdisciplinary field including thermodynam-
ics, aerosols, toxicology, hydrodynamics, and so on. The
schematic diagram of the atomizer for a typical electronic
cigarette is shown in Figure 1. The atomizer is composed of
mouthpiece, wick, coil, tank, and airflow channel.10 The
atomizer heats and vaporizes an e-liquid containing about 1−3
(wt %) of nicotine. The colorless vapor generated from an e-
liquid mixes with the airflow and condenses into aerosols.11
Various brands of e-liquids are on sale in the market, which are
mainly composed of two alcohol solvents: 1,2-propylene glycol
(PG) and vegetable glycerin (VG).
Nicotine is a dependence-producing substance in aerosols.
The nicotine release characteristics of electronic cigarettes have
a great influence on the nicotine intake in the respiratory tract.
Since the electronic cigarette products are closely connected
with human health, the industry has attracted more and more
attention from the government departments and the scientists
Received: March 5, 2022
Published: May 5, 2022

© 2022 American Chemical Society https://doi.org/10.1021/acs.chemrestox.2c00076

890 Chem. Res. Toxicol. 2022, 35, 890−897
Chemical Research in Toxicology
Figure 1. Schematic diagram of the atomizer for a typical electronic
cigarette.
in recent years. The nicotine release behaviors of electronic
cigarettes are affected by several factors, such as heating powers
of coils and compositions of e-liquids. An increase in the
heating power of coil would result in a higher yield of nicotine
in aerosols.12,13 Under the same heating power condition, the
nicotine yields generated from PG-based e-liquids were
approximately 2 times that of VG-based e-liquids.14 The
release of nicotine increased with a higher initial concentration
of nicotine in e-liquids.15 In addition, the puffing topography
would also influence the working processes of electronic
cigarettes. A longer puffing time applied to an atomizer was
significantly associated with a larger amount of nicotine in
aerosols.16 Nevertheless, the water content and pH value of e-
liquids had little effect on the nicotine emissions of devices.17
Exposure to aerosols has an important impact on human
health. The gas/particle partitioning states of volatile organic
compounds in aerosols could influence the deposition and
absorption behaviors in the respiratory system.18 The nicotine
in the gas phase deposits onto the respiratory tract more
efficiently than that in the particle phase.19 At present, the
studies of gas/particle partitioning phenomena in smoke
produced by the burning of traditional cigarettes have been
reported. A gas/particle partitioning constant was adopted to
evaluate the gas/particle partitioning states of nicotine in
tobacco smoke.19 The gas/particle partitioning behaviors for
26 kinds of volatile organic compounds in the mainstream
smokes generated from the burning cigarettes were eval-
uated.20 For the aerosols of electronic cigarettes, Pankow et al.
investigated the gas/particle partitioning phenomena of volatile
organic compounds in aerosols at equilibrium based on a
theoretical model.21,22 The input variables (i.e., known
parameters) of Pankow’s model included the mass concen-
tration and PG/VG ratio of aerosols.21,22
The compositions of PG and VG in e-liquids have a great
impact on the nicotine release behaviors and the gas/particle
partitioning phenomena in aerosols due to the significant
differences in thermodynamic properties between PG and VG.
It potentially affects the deposition and absorption of nicotine
in the respiratory tract. Talih et al. established a lumped-
parameter mathematical model for studying the vaporization
phenomena of e-liquids.13 The model assumed that the
replenishment flux of e-liquids for the heating section of
wick would be equal to the vaporization rate. The accuracy of
Talih’s model had been verified by experiments.13 Our
891
pubs.acs.org/crt Article
previous study23 improved the above theoretical model and
analyzed the thermodynamic characteristics of electronic
cigarettes during the multiple-puffing processes. Talih’s
model was used to calculate the vaporization rate of the key
component and the heating temperature of the e-liquid.23
Although the vaporization amounts of nicotine were a function
of power and liquid formulation, the influences of power and
PG/VG composition on the gas/particle partitioning charac-
teristics of nicotine in aerosols were beyond the prediction
ability of Talih’s model. Pankow’s model,21,22 which did not
involve the influencing factors such as the power of the device
and the composition of the e-liquid, was limited to character-
izing the gas/particle partitioning phenomena of volatile
organic compounds on the premise that the mass concen-
trations and PG/VG ratios of aerosols were known. The above
two models with different target functions have their own
limitations. Both Talih’s model13 and Pankow’s model21,22
could not be separately used for exploring the influences of
heating powers and liquid compositions on the gas/particle
partitioning characteristics of nicotine in aerosols at equili-
brium. In this study, we proposed a new comprehensive model
by systematically coupling Talih’s model13 and Pankow’s
model.21,22 The theoretical model provided new functions
which could be used to study the effects of the compositions of
e-liquids and the heating powers of the device on the emission
and gas/particle partitioning characteristics of nicotine in
aerosols for electronic cigarettes. The results have potential
significance for the quantitative assessment of nicotine in
aerosols.
2. METHODS
The schematic diagram of the atomization unit for a typical electronic
cigarette is shown in Figure 2. The wick can be divided into the
heating section and the transportation section. The heating section
refers to the area wound by the coil. The transportation sections are
located on both sides of the heating section. The wick is composed of
the organic cotton. The e-liquids in the tank are transported from
both sides to the heating section through two transportation sections.
When the coil is powered by a battery, the e-liquids in the heating
section are heated and vaporized. The colorless vapor is carried away
by the puffing airflow and condensed into the visible aerosols.11 The
formations of carbonyls, such as formaldehyde, acetaldehyde, and
acrolein, were closely connected with the heating powers of devices.24
When a high heating power was applied to the coil, some carbonyls
were detected in aerosols since the pyrolysis reactions of e-liquids
were intensified.25,26 The main components of aerosols produced by
electronic cigarettes were PG and VG.27 An experimental result
indicated that about 99% mass of PG and VG in aerosols resided in
the condensed particle phase.28 Before establishing the theoretical
model of electronic cigarettes in this study, the hypotheses are put
forward. Our model is suitable for a low-power electronic cigarette
(≤15 W). The e-liquids in the heating section of the wick do not dry
out. The fluxes of fresh e-liquids in the tank replenished into the
heating section are equal to the vaporization rates of e-liquids. The
model focuses on the physical phenomena of liquid−gas phase
transition and neglects the slight pyrolysis reactions because relatively
low powers are applied in the atomization unit. The model assumes
that the solvent vapor of PG and VG has been fully condensed into
aerosol particles at equilibrium. This assumption was supported by
the experiment.28
Based on the geometric structure and coordinate of the wick, as
shown in Figure 2, the energy conservation equation can be
established for the heating section of the wick.
dT
C = We − (Q conv + Q cond + Q lat + Q liq)
dt (1)
https://doi.org/10.1021/acs.chemrestox.2c00076
Chem. Res. Toxicol. 2022, 35, 890−897
Chemical Research in Toxicology pubs.acs.org/crt Article

ij MW Pi ,w MWi Pi , ∞ yzz
m vap, i = hm, iAheat jjjj zz
j Rg T R g T∞ zz
k {
i
−
(6)
where mvap,i (kg/s) is the vaporization rate of component i, hm,i (m/s)
is the convective mass-transfer coefficient of component i, MWi (kg/
mol) is the molar mass of component i, Rg [8.314 J/(mol·K)] is the
universal gas constant, Pi,w (Pa) is the partial pressure of component i
at the temperature of T, and Pi,∞ (0 Pa) is the partial pressure of
component i in the ambient air.
The partial pressure of component i at the temperature of T can be
obtained by Dalton’s law of partial pressure, as given in eq 7. Wherein,
the vapor pressures of PG and VG at different temperatures can be
calculated through Antoine equations provided by the National
Institute of Standards and Technology.29,30
Pi ,w = xiPi ,s (7)
where xi is the mole fraction of component i of the e-liquid in the
heating section and Pi,s (Pa) is the vapor pressure of component i at
the temperature of T.
The method of calculating the convective heat-transfer coefficient
for the cross flow over a circular cylinder was provided from
Churchill−Bernstein correlation.31 Based on the analogy theory, the
formula about the convective mass-transfer coefficient for the cross

ÄÅ É
flow over a circular cylinder can also be obtained.31
5/8Ñ4/5
0.62Re1/2Pr1/3 ÅÅÅÅ ij Re yz ÑÑÑÑ
Nu = 0.3 + Ä
ÅÅ ÉÑ1/4 ÅÅÅ1 + jj 282 000 zz ÑÑÑ
ÅÅ1 + 0.4 2/3 ÑÑÑ ÅÅÇ k { ÑÑÖ
ÅÅ ÑÑ
ÅÅÇ ( )
Pr ÑÑÖ

ÅÄ É
(8)

5/8Ñ4/5
0.62Re1/2Sc1/3 ÅÅÅÅ ij Re yz ÑÑÑÑ
Sh = 0.3 + Ä ÉÑ1/4 ÅÅÅ j
j z
z ÑÑ
ÅÅ
ÅÅ1 + 0.4 2/3 ÑÑÑ ÅÅÇ k 282 000 { ÑÑÑÖ
Figure 2. Schematic diagram of the atomization unit for a typical

ÅÅ ÑÑ
electronic cigarette. (A) Physical model. (B) Geometric structure and 1 +

ÅÅÇ ( ) ÑÑÖ
coordinate system. (Note: The red area represents the heating
Sc (9)
section, i.e., the winding position of the coil.)
where Nu (dimensionless) is the Nusselt number, Re (dimensionless)
is the Reynolds number, Pr (dimensionless) is the Prandtl number, Sh
(dimensionless) is the Sherwood number, and Sc (dimensionless) is
where C (kJ/°C) is the heat capacity of the heating section of the the Schmidt number. The expressions of the dimensionless numbers
wick, T (°C) is the average temperature of the heating section, t (s) is in eqs 8 and 9 are summarized in Table S1.
the heating time (i.e., puffing time), We (W) is the heating power of The total vaporization rates of e-liquids in the evaporation stage are
the coil, Qconv (W) is the thermal convection caused by the puffing equal to the sum of the evaporation rates for each component i.
behavior, Qcond (W) is the thermal conduction loss through both sides
of the heating section, Qlat (W) is the latent heat consumed by the m vap = ∑ mvap, i (10)
phase transition (i.e., vaporization) of e-liquids, and Qliq (W) is the
sensible heat contributing to the temperature rise of the heating When the average temperatures of the heating section reach the
section. boiling points of e-liquids, the vaporization rates of e-liquids can be
The expressions of the items in eq 1 are shown. calculated by the energy conservation equation.
Q conv = hAheat (T − T∞) (2) dM vap We − (Q conv + Q cond + Q liq)

ji i D y T − T∞ zyz
= m vap =

= 2jjjjλ traπ jjj w zzz zz

dt Δhf,liq (11)

k 2 { Ltra z{
2

k
Q cond
(3)
Q lat = m vapΔhf,liq
(4)
Q liq = m vapc p,liq,o(T − T∞) (5)
2
where h [W/(m K)] is the convective heat-transfer coefficient, Aheat
(m2) is the surface area of the heating section, T∞ (°C) is the
temperature of the puffing air (i.e., ambient temperature), λtra [W/(m
K)] is the thermal conductivity of the wick, Dw (m) is the diameter of
the wick, Ltra (m) is the length of the transportation section of the
wick, mvap (kg/s) is the vaporization rate of e-liquids, Δhf,liq (J/kg) is
the specific latent heat of e-liquids, and cp,liq,o [J/(kg K)] is the specific
heat capacity of the fresh e-liquid transported from the tank.
When the transient temperature of an e-liquid is lower than its
boiling point, the e-liquid is in the evaporation state. The convective
evaporation rates of each solvent i can be obtained by the following
formula.
where Mvap (kg) is the total vaporization amounts of e-liquids during
the puffing process.
In the evaporation or boiling state, the vaporization rate of nicotine
can be predicted by the following formula.
m vap,nic = m vapαl,nicb (12)
where mvap,nic (kg) is the vaporization rate of nicotine, αl,nic is the mass
fraction of nicotine in the e-liquid, and b is the correction factor for
the nicotine emission. A previous study shown that the nicotine
emissions simulated by the lumped-parameter model were about 2
times the measured results.13 The value of b is 0.5 here.
It is assumed that e-liquids are ideal solutions. The temperature-
constituent phase diagram of the nonazeotropic mixed solutions
composed of PG and VG could be obtained based on Raoult’s law
and Dalton’s law of partial pressures, as shown in Figure 3. According
to the phase diagram, the initial boiling temperatures and the slipping
processes of the boiling points for the nonazeotropic solutions under
different PG/VG composition conditions could be simulated.

892 https://doi.org/10.1021/acs.chemrestox.2c00076
Chem. Res. Toxicol. 2022, 35, 890−897
Chemical Research in Toxicology pubs.acs.org/crt Article

and poL,nic (atm) is the vapor pressure of pure nicotine liquid at

temperature Te.
The average molar mass of the absorbing-liquid particle phase can
be determined as follows.
nPG MWPG + nVG MWVG
MWave =
nPG + nVG (19)
where nPG (mol) is the amount of substance of PG in aerosol particles,
MWPG (76.09 g/mol) is the molar mass of PG, nVG (mol) is the
amount of substance of VG in aerosol particles, and MWVG (92.09 g/
mol) is the molar mass of VG.
The density of dry air at standard atmospheric pressure is about
1.205 kg/m3 (20 °C). The densities of PG and VG at 20 °C are about
1.036 × 103 and 1.261 × 103 kg/m3, respectively.33,34 The densities of
PG and VG are approximately 1000 times that of air. The
vaporization amounts of e-liquids per puff are basically at the
Figure 3. Temperature-constituent phase diagram of the non- milligram level. Therefore, the volume of gas in aerosols is only
azeotropic solutions composed of PG and VG. slightly less than the total volume of aerosols (i.e., gas volume +
particle volume). The volume of particulate matters can be ignored
The mass fraction variations of the solvent compositions in the here. The concentration of nicotine in gas (i.e., yg,nic) is defined as
heating section of the wick can be calculated by the mass conservation mg,nic mg,nic
equation. yg,nic = ≈
vg vg + vp (20)
dMliq, i dwliq, i
= Mliq = wliq, i ,pm vap − m vap, i where mg,nic (μg) is the mass of gaseous nicotine per unit volume of
dt dt (13) aerosols, vg (m3) is the volume of gas per unit volume of aerosols, and
where Mliq,i (kg) is the mass of component i in the heating section, vp (m3) is the volume of particulate matters per unit volume of
Mliq (kg) is the mass of the e-liquid in the heating section, wliq,i is the aerosols.
mass fraction of component i of the e-liquid in the heating section, The total concentration of nicotine in aerosols is18,21,32
and wliq,i,p is the mass fraction of component i of the fresh e-liquid in βnic = yg,nic + yp,nic ρTPM
the tank. (21)
The methods for calculating the vaporization amounts of each where βnic (μg/m3) is the total concentration of nicotine in aerosols.
component i and the total vaporization amounts of e-liquids are as The mass fractions of gas-/particle-phase nicotine in aerosols at
follows. equilibrium can be calculated by the following formulas.22
theat
yg,nic yg,nic
M vap, i = ∫0 m vap, i dt
(14) θg,nic = = =
1
βnic yg,nic + yp,nic ρTPM 1 + K p,nicρTPM (22)
M vap = ∑ M vap, i (15)
yp,nic ρTPM yp,nic ρTPM K p,nicρTPM
where Mvap,i (kg) is the vaporization amount of component i and theat θp,nic = = =
(s) is the heating time (i.e., puffing time). βnic yg,nic + yp,nic ρTPM 1 + K p,nicρTPM
The calculation method for the aerosol mass concentration in the (23)
puffing volume is as given below.
θg,nic + θp,nic = 1 (24)
M vap × 109
ρTPM = where θg,nic is the mass fraction of gas-phase nicotine in aerosols at
Vpuff (16) equilibrium and θp,nic is the mass fraction of particle-phase nicotine in
where ρTPM (μg/m3) is the aerosol mass concentration in the puffing aerosols at equilibrium.
volume and Vpuff (m3) is the puffing volume. The compositions of e-liquids and the puffing topography adopted
The gas/particle partitioning coefficient of nicotine (Kp,nic) in in the simulations are shown in Table S2. The solvent compositions of
aerosols at equilibrium is defined as32 five e-liquids are A (100% PG + 0% VG), B (75% PG + 25% VG), C
(50% PG + 50% VG), D (25% PG + 75% VG), and E (0% PG +
yp,nic 100% VG). The initial mass contents of nicotine in five e-liquids are
K p,nic =
yg,nic 1.5%. The diameter of the wick is 3 mm. The total length of the wick
(17) is 14 mm. The length of the heating section is 4 mm. The inner
where Kp,nic (m3/μg) is the gas/particle partitioning coefficient of diameter of the air flow channel is 8 mm. The ambient temperature
nicotine at equilibrium, yp,nic (μg/μg) is the concentration of nicotine (i.e., initial temperature) is 20 °C. The heating time per puff (i.e.,
in particulate matters, and yg,nic (μg/m3) is the concentration of puffing time) is 3 s. The puffing flow rate is 18.33 mL/s. The
nicotine in gas. theoretical model was solved using MATLAB software. The
For the gas/particle partitioning phenomena of nicotine, the calculation algorithm adopted a forward Euler method. The time
equation of Kp,nic is as given below.21,32 step of iteration was 0.01 s. The independence of the time step size
has been validated.
R g,oTe
K p,nic =
MWaveζnicpL,o i × 106 (18) 3. RESULTS AND DISCUSSION
where Rg,o [8.206 × 10−5 m3·atm/(mol·K)] is the universal gas 3.1. Model Validation. The simulated results of nicotine
constant, Te (K) is the ambient temperature, MWave (g/mol) is the release at different heating powers were compared with the
average molar mass of the absorbing-liquid particle phase in aerosols, experimental data35 from a literature. The results are shown in
ζnic (value = 2.1, 20 °C)22 is a dimensionless parameter indicating the Figure 4. The aerosols produced by the second-generation
mole-fraction-scale activity coefficient of nicotine in the liquid phase, electronic cigarettes were captured using the glass trap system
893 https://doi.org/10.1021/acs.chemrestox.2c00076
Chem. Res. Toxicol. 2022, 35, 890−897
Chemical Research in Toxicology pubs.acs.org/crt Article

Figure 4. Comparison of the nicotine emissions between the

simulated results and the measured data.

in the experiments.35 The average recovery rates of nicotine in

the trap system across different powers could reach 99.8%.35 In
this study, the input parameters of the theoretical model were
set according to the working conditions of the experimental
tests. The solvent composition of the e-liquid was 50% PG +
50% VG. The concentration of nicotine in the e-liquid was 12
mg/mL. As we know, the densities of PG and VG at 20 °C are
approximately 1.036 and 1.261 g/cm3, respectively.33,34 The
mass fraction of nicotine in the e-liquid was about 1.04%,
which was converted from the nicotine concentration of 12
mg/mL based on the density of the e-liquid. The puffing flow
rate was 2.30 L/min. The heating time was 4 s. The resistance
of coil was 1.80 Ω. Referring to the calculation method of
electric powers (i.e., power = voltage2/resistance), the heating Figure 5. Simulation results of vaporization characteristics of e-liquids
powers corresponding to three input voltages of 3.90, 4.30, and at different heating powers. (A) Vaporization amounts of e-liquids
4.70 V were about 8.45, 10.27, and 12.27 W, respectively. with different VG contents. (B) Nicotine emissions of five e-liquids.
When the heating power of the device was 8.45 W, the [Note: A (100% PG + 0% VG), B (75% PG + 25% VG), C (50% PG
simulated result and the measured data of nicotine emission + 50% VG), D (25% PG + 75% VG), and E (0% PG + 100% VG).]
were about 77.66 and 88 ± 12 μg, respectively. When the
heating power of 12.27 W was applied to the coil, the predicted the significant differences in the volatility between PG and VG.
value and the experimental data of nicotine release were The vapor pressures of PG and VG at different temperatures
approximately 127.03 and 125 ± 22 μg, respectively. A higher are shown in Table 1. At standard atmospheric pressure (i.e., 1
nicotine yield in aerosols could be observed when the heating atm), the boiling points of PG and VG are 188 and 287 °C,
powers increased. The simulation results of the theoretical respectively. At a temperature of 60 °C, the vapor pressure of
model were consistent with the measured data. The errors PG is about 3.45 × 10−3 bar and that of VG is about 1.95 ×
between them were within reasonable limits, which indicated 10−7 bar. The vapor pressure of PG is 4 orders of magnitude
that the theoretical model was reliable.
3.2. Vaporization Characteristics of e-Liquids. Under Table 1. Vapor Pressures of PG and VG from the Ambient
different heating power conditions, the variation characteristics Temperature to Their Boiling Pointsa
of the vaporization amounts of e-liquids with VG contents are
shown in Figure 5A. When the mass fraction of VG in the e- vapor pressures (bar)
liquid was 0.50, the vaporization amounts corresponding to the deviation in order of
heating powers of 8, 10, and 12 W were about 9.07, 12.97, and temperatures (°C) PG VG magnitude
16.83 mg, respectively. It could be found that the vaporization 20 1.98 × 10−4 4.91 × 10−12 108
amounts of e-liquids increased with a larger heating power 60 3.45 × 10−3 1.95 × 10−7 104
supplied by the device. This is because more heat converted 90 1.91 × 10−2 1.80 × 10−5 103
from the electric energy is utilized for the temperature rise and 140 0.19 1.98 × 10−3 102
the vaporization behavior of the e-liquid. Other kinds of e- 188 (boiling point 1.01 3.32 × 10−2 102
of PG)
liquids have the similar regularity.
220 0.13
When the heating power was 10 W, the vaporization
260 0.49
amounts for five e-liquids with VG mass fractions of 0, 0.25,
287 (boiling point 1.01
0.50, 0.75, and 1.00 were approximately 15.93, 14.67, 12.97, of VG)
10.89, and 7.72 mg, respectively. Under the same heating
power condition, a higher VG content in solutions resulted in a a
Accessed from the National Institute of Standards and Technol-
lower vaporization amount of e-liquids. It is primarily due to ogy.29,30

894 https://doi.org/10.1021/acs.chemrestox.2c00076
Chem. Res. Toxicol. 2022, 35, 890−897
Chemical Research in Toxicology pubs.acs.org/crt Article

larger than that of VG at 60 °C. When the temperature reaches

188 °C (i.e., boiling point of PG), the vapor pressure of PG is
1.01 bar (i.e., 1 atm) and that of VG is approximately 3.32 ×
10−2 bar. The value of PG vapor pressure is 2 orders of
magnitude larger than that of VG at 188 °C. It can be seen that
the deviations in order of magnitude for the vapor pressures
between PG and VG decrease with the temperature rise. The
volatility of a solution is positively correlated with the vapor
pressures of its components. A larger content of VG in the
mixed solvent leads to a weaker volatility of the e-liquid.
The variation characteristics of nicotine emissions for five
kinds of e-liquids at different heating powers are shown in
Figure 5B. Under the condition of C e-liquid (50% PG + 50%
VG), the nicotine emissions corresponding to three heating
powers of 8, 10, and 12 W were about 67.99, 97.31, and 126.14
μg, respectively. When a larger heating power was applied to
the atomization unit, a higher nicotine yield in aerosols could
be observed. When the heating power was 10 W, the nicotine
emissions corresponding to five e-liquids, A (100% PG + 0%
VG), B (75% PG + 25% VG), C (50% PG + 50% VG), D
(25% PG + 75% VG), and E (0% PG + 100% VG), were
approximately 119.46, 110.01, 97.31, 81.66, and 57.90 μg,
respectively. Under the same heating power condition, the
nicotine yield in aerosols decreased with a higher VG content
in e-liquids. The reason for the above phenomenon can be
explained as follows. When more contents of VG are added
into the solution, the volatility of the e-liquid becomes weaker.
As a result, the vaporization rates of e-liquids tend to slow
down, and the nicotine yields in aerosols decrease.
3.3. Gas/Particle Partitioning Characteristics of
Nicotine in Aerosols at Equilibrium. The gas/particle Figure 6. Simulation results of gas/particle partitioning characteristics
partitioning characteristics of nicotine in aerosols generated of nicotine in aerosols generated from five kinds of e-liquids. (A) Mass
from five kinds of e-liquids at different heating powers are fractions of gas-phase nicotine in aerosols at equilibrium. (B) Mass
shown in Figure 6. When D e-liquid (25% PG + 75% VG) was fractions of particle-phase nicotine in aerosols at equilibrium. [Note:
heated at three heating powers of 8, 10, and 12 W, the mass A (100% PG + 0% VG), B (75% PG + 25% VG), C (50% PG + 50%
fractions of gas-phase nicotine in aerosols at equilibrium were VG), D (25% PG + 75% VG), and E (0% PG + 100% VG).]
about 0.17, 0.12, and 0.09%, respectively. The mass fractions of
particle-phase nicotine in aerosols at equilibrium correspond- Table 2. Gas/Particle Partitioning Characteristics of
ing to 8, 10, and 12 W were approximately 99.83, 99.88, and Nicotine in Aerosols for Electronic Cigarettes Summarized
99.91%, respectively. When a larger heating power was applied from Previous Studies
to the coil, a lower mass fraction of gas-phase nicotine in references methods conclusions
aerosols could be observed, while the mass fraction of nicotine Pankow21 theoretical nicotine was mostly in the particle phase
in the particle phase increased. This regularity can be explained analysis
by the following reason. Under the same puffing volume and Pankow et theoretical nicotine was mostly in the particle phase
larger heating power conditions, a larger vaporization amount al.22 analysis
of e-liquid promotes the increase in the mass concentration Alderman et experiment more than 99.40% content of particle-phase
al.28 nicotine in aerosols was detected
and the particle number of aerosols. A higher mass content of Li et al.36 experiment nicotine was observed only in the particle
nicotine can also be observed in aerosols because more phase
nicotine will be vaporized under a larger heating power
condition. As a result, a higher proportion of nicotine would When the heating power was 10 W, the mass fractions of
exist in the particulate matters. In addition, the simulation gas-phase nicotine in aerosols generated from five kinds of e-
results indicated that the nicotine in aerosols mostly existed in liquids (i.e., A, B, C, D, and E e-liquids) were about 0.07, 0.08,
the particle phase at equilibrium. This conclusion is consistent 0.09, 0.12, and 0.18% at equilibrium, respectively. Under the
with the results reported in the previous studies,21,22,28,36 as same heating power condition, with a higher VG content in e-
shown in Table 2. For example, Alderman et al.28 analyzed the liquids, a lower mass fraction of nicotine in particle phase at
aerosol characteristics of electronic cigarettes by a new effective equilibrium could be observed. The vaporization amounts of e-
experimental method. The particulate matters in aerosols were liquids and the nicotine emissions decreased when more
collected using the upstream Cambridge filter. The gas-phase contents of VG were added into e-liquids. A lower aerosol
components were absorbed by the downstream liquid trap. mass concentration may lead to a decrease in the number of
The measurement results showed that a more than 99.40% aerosol particles. In addition, lower mass concentrations of
content of particle-phase nicotine in aerosols was captured by nicotine are not conducive to the condensation of nicotine
the Cambridge filter.28 vapor. It promotes more nicotine to be maintained in the gas
895 https://doi.org/10.1021/acs.chemrestox.2c00076
Chem. Res. Toxicol. 2022, 35, 890−897
Chemical Research in Toxicology
phase. As a result, lower proportions of nicotine exist in the
particulate matters.
At a relatively low heating power (i.e., 8 W), the mass
fraction of particle-phase nicotine in aerosols generated from E
e-liquids (0% PG + 100% VG) was obviously lower than that
from the other four kinds of e-liquids. When an appropriate
amount of volatile PG is added into E e-liquid (i.e., pure VG),
the overall volatility of the mixed solution can be significantly
improved due to the significant differences in the saturation
pressures between PG and VG. Under the condition of a
relatively low heating power, the aerosol mass concentrations
generated from pure VG-based e-liquids (i.e., E e-liquid) are
significantly lower than that from the other four e-liquids. It
may not be conducive to the formation of aerosol particles
through the condensation of vapor. For instance, the aerosol
mass concentrations generated from A, B, C, D, and E e-liquids
at 8 W were 2.04 × 108, 1.87 × 108, 1.65 × 108, 1.33 × 108, and
7.82 × 107 μg/m3, respectively. In addition, the nicotine
content in vapor produced from a pure VG-based e-liquid (i.e.,
E e-liquid) is relatively low. A lower mass concentration of
nicotine in vapor and a decrease in the number of aerosol
particles are not beneficial for the accumulation of nicotine in
the droplets. Therefore, the mass fraction of particle-phase
nicotine in aerosols produced from E e-liquid at a lower
heating power (i.e., 8 W) was obviously less than that from the
other four e-liquids.
4. CONCLUSIONS
The nicotine release behaviors of electronic cigarettes
potentially influence the smoking cessation treatment and
the passive smoking. The gas/particle partitioning states of
nicotine in aerosols can affect the deposition and absorption of
nicotine in the respiratory system. The studies of the nicotine
release characteristics for electronic cigarettes have great
potential significance. In this study, a theoretical method was
established to explore the release and gas/particle partitioning
characteristics of nicotine in aerosols for electronic cigarettes.
The effects of the PG/VG compositions in e-liquids and the
heating powers of devices on the emissions and gas/particle
partitioning states of nicotine were analyzed from the
perspective of thermodynamics. The simulation results of the
model were consistent with the experimental data accessed
from the literature. The errors between them were within
reasonable limits, which indicated that the model was reliable.
A higher nicotine yield in aerosols was observed when the
heating power of the device increased. Under the same heating
power condition, a higher VG content in solutions resulted in
less vaporization amounts of e-liquids and lower nicotine
emissions. When a larger heating power was applied to the coil,
a lower mass fraction of gas-phase nicotine in aerosols at
equilibrium could be observed. With a higher VG content in e-
liquids, a lower mass fraction of nicotine in the particle phase
at equilibrium would occur. In addition, the results indicated
that the nicotine in aerosols generated from electronic
cigarettes mostly existed in the particle phase at equilibrium.
The study may offer useful information for the public to
understand the potential mechanisms of electronic cigarettes.
■ ASSOCIATED CONTENT
* Supporting Information
sı
The Supporting Information is available free of charge at
https://pubs.acs.org/doi/10.1021/acs.chemrestox.2c00076.
896
pubs.acs.org/crt Article
Introduction to the dimensionless numbers in the model
and compositions of e-liquids and the puffing top-
ography adopted in the simulation (PDF)
■
AUTHOR INFORMATION
Corresponding Author
Naiping Gao − School of Mechanical Engineering, Tongji
University, Shanghai 201804, China; Phone: 86-
13817847420; Email: gaonaiping@tongji.edu.cn; Fax: 86-
21-65983867
Authors
Jinlu Wu − School of Mechanical Engineering, Tongji
University, Shanghai 201804, China; orcid.org/0000-
0002-8139-4704
Yihan Gao − Shanghai New Tobacco Product Research
Institute, Shanghai 201315, China
Dian Li − China Tobacco Guangxi Industrial Co., Ltd.,
Nanning 530001, China
Complete contact information is available at:
https://pubs.acs.org/10.1021/acs.chemrestox.2c00076
Notes
The authors declare no competing financial interest.
■
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