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George A. Ferron Helmholtz Zentrum München Institute for Inhalation Biology

Hygroscopic Particle Lung Deposition (HPLD) Model A computer program to calculate the deposition of hygroscopic aerosol particles in the human respiratory tract. George A. Ferron Helmholtz Zentrum München Institute for Inhalation Biology. Munich, 2008.11.24. HPLD model : content.

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George A. Ferron Helmholtz Zentrum München Institute for Inhalation Biology

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  1. Hygroscopic Particle Lung Deposition (HPLD) ModelA computer program to calculate the deposition of hygroscopic aerosol particles in the human respiratory tract George A. Ferron Helmholtz Zentrum München Institute for Inhalation Biology Munich, 2008.11.24

  2. HPLD model: content • default conditions 14- input parameter description 15 • run of the program 40 • batch files 47 • online version 52 • installation of the program 53 • references 60 • title 1- content 2- aim 3- features 4 • locations to find the program 5 • online help 6 • support, help or questions 7 • program structure 8 • parameter definition 11 • some important parameters 12 • example, help 13 Hygroscopic particle lung deposition model: 2

  3. HPLD model: aim of the program • A Hygroscopic Particle Lung deposition (HPLD) model has been developed to estimate the deposition of hygroscopic and non-hygroscopic aerosol particles in the human and rat airways during respiration. • The program have been described by Ferron et al. (1988, 1993). • The present version 6 also includes the rat airways (Schmid et al., 2008). Hygroscopic particle lung deposition model: 3

  4. HPLD model: features of the program • The model include • the lung structure of an adult man with a mean lung volume of 3000 cm3 extended by a nose, mouth and pharynx, • the increase of the humidity in the upper airways during respiration, • the growth of a particle in humid air using its hygroscopic parameters, • the deposition in the different lung generations. The HPLD model described here has the version number 06 and is called “hpldb06”. It also includes the lung structure model of Yeh and Schum (1979) for a rat with a body weight of 330 g and is extended by a model of the nose and pharynx. Hygroscopic particle lung deposition model: 4

  5. HPLD model: locations to find the program • The model is installed: • on a linux server “momo”, that can be run on a browser and the intranet of the Helmholtz Zentrum München (e. g. http://www.helmholtz-muenchen/ihb, members only/deposition model (in development) (For administration asked Erwin Karg). • on a linux server “momo” using a personnel “linux” account. on a personal PC 50464 (building 35, room 1032) using linux as an operation system, user george (password “aero_sol”)(For administration asked Erwin Karg). • on a personnel PC 50464 (building 35, room 1032) using “XP”. Login as george.ferron (gaf_010) and startet die Virtual Box (user george, password “aerosol”). • on a personnel PC 50464 (building 35, room 1032) using “linux”. Login as george (gaf_010) or another licenced user and startet “hpldb06” in your own directory. • on a PC operated by Winfried Möller (IHB, Gauting) using a personnel “XP” account. Hygroscopic particle lung deposition model: 5

  6. HPLD model: online help • A list of parameters is shown by printing the command in a screen window: • hpldb06 Hygroscopic particle lung deposition model: 6

  7. HPLD model: support, help and questions • Support can be obtained by : • - Erwin Karg, Tel. +49 89 3187 2847 Email: karg@helmholtz-muenchen.de • - Otmar Schmid, Tel. +49 89 3187 2667 Email: otmar.schmid@helmholtz-muenchen.de • - George A. Ferron, Email: george.ferron@helmholtz-muenchen.de • Institute of Inhalation Biology, Helmholtz Zentrum München, Ingolstädter Landstraase.1, 85764 Oberschleißheim, Germany Hygroscopic particle lung deposition model: 7

  8. HPLD model: program structure, 1 • The model consists of four separate programs written in C or Fortran languages. The program presently runs on a PC using linux as an operation system (presently OpenSUSE 10.3). Former version had run using several unix and linux versions. • The four names of the programs are: • “hpldb06”. Here all parameters are defined, • “blung06”. This program generates the lung structure and the temperature and relative humidity profile of the upper airways, • “bgrow06”. This program calculated the growth of the particle as a function of time, • “bdepos06”. this program calculated the deposition during inhalation, breath-holding and exhalation in the lung generations. It prints the results. Hygroscopic particle lung deposition model: 8

  9. HPLD model: program structure, 2program structure, directories and communication name of the program / directory function of the program file generated definition of the parameters hpldb06 hpld_out lung structure, temperature and relative humidity profiles blung06 ft3.datdata_lung06 growth of an aerosol particle during respiration bgrow06 datnam_00datnam_01 (datnam_02,etc.)data_grow06 lung deposition of an aerosol particle bdepos06 bd06 data_depos06 Hygroscopic particle lung deposition model: 9

  10. HPLD model: program structure, 4file properties Hygroscopic particle lung deposition model: 10

  11. HPLD model: parameter definition • The data input occurs in the program “hpldb06” in C program style by printing a “-” followed by a letter characteristic for a parameter and parameter values if necessary, e. g. • -d diameter gsd • Warning: some parameters like –l and –m change default values (see description of the parameter, pages 15 to 39). Parameters are changed one after another. E. g. –m 1 –n 61 1 1 1 is correct, but –n 61 1 1 1 –m1 is not, since -m 1 changes –n 61 1 1 1 to –n 65 1 1 1 . Hygroscopic particle lung deposition model: 11

  12. HPLD model: some important parameters • List of commands: • -d – diameter,-e – deposition equations,-g – growth of particle,-i – respiration conditions,-l – lung structure,-m – nose or mouth breathing,-n - temperature and RH (humidity) profile,-s - salt definition,-t - print output, • and others. Hygroscopic particle lung deposition model: 12

  13. HPLD model: example, help • For example the deposition of a monodisperse particle in the default lungstructure of a salt “3” with no grow and mouth breathing is • hpldb06 –d 1 1 –s 3 1 –g 1 –m 1 . • The result may depend on the order of the commands. In principle the parameters are introduced one after another and my change previous defined settings! • Help can be obtained by printing simply: • hpldb06, • then a list of commands and their parameters is displayed on the screen of the computer. • After a calculation the parameter settings can be checked by the list in hpld_out. Hygroscopic particle lung deposition model: 13

  14. HPLD model: default conditions • - Weibel lung structure (-l 2 1) for a total lung volume of 3000 cm3 including nose and pharynx, • nose breathing ( -m 0), • dry NaCl particle ( -s 0 1), • growth ( -g 2), • mean temperature and humidity profile for the nose ( -n 12 1 1 1 ), • aerodynamic diameter (parameter –a is not set), • deposition equations ( -e 12) according to Thomas (sedimentation), Gormley and Kennedy (diffusion), Yu and Diu (impaction in nose and mouth), Yu and Diu (impaction in bifurcations), • a tidal volume of 750 cm3 and equal inhalation and exhalation times of 2.5 s ( -i 2.5 750), • - simple print output ( -t 0). Hygroscopic particle lung deposition model: 14

  15. HPLD model: input parameter -a: switch type of particle diameter • Parameter “ –a “. • This command switches the default aerodynamic diameter to mobility diameter. Hygroscopic particle lung deposition model: 15

  16. HPLD model: input parameter-c: correction of T and RH profiles • Parameter • Not yet used. Hygroscopic particle lung deposition model: 16

  17. HPLD model: input parameter -d: particle diameter, 1. • Input of diameter parameters: “ -d diameter gsd “, where • diameter is the initial aerodynamic diameter of the particle in micrometer (in combination with the switch –a the mobility diameter is used), • - gsd is the geometric standard deviation (gsd is 1 for monodisperse particles and > 1.0 for a polydisperse logarithmic normal particle distribution). Hygroscopic particle lung deposition model: 17

  18. HPLD model: input parameter -d: particle diameter, 2. extension • For polydisperse calculations 14 bins are used by default for the entire distribution. A higher precision is obtained using “ –dm “ or “ –de “ in • stead of “ –d “ for 30 and 62 bins, respectively. Hygroscopic particle lung deposition model: 18

  19. HPLD model: input parameter -e: deposition equations • Parameter “ –e ne “, where Where ne is the number characterizing the deposition equations. Default value is 12. The uses the sedimentation equations for a laminar flow for sedimentation (Thomas) and diffusion (Gormley and Kennedy) for a tube with a circular cross-section, empirical equation for impaction in the nose or mouth (Yu and Diu) and impaction in a bifurcations (Ferron 1988b). Ne equal to 810 is used for the rat using the the same equations as ne is 12 but using the nasal deposition equation of for the rat. Hygroscopic particle lung deposition model: 19

  20. HPLD model: input parameter -f: input size distribution • Parameter “ –f filename “, where • - filename is the name of the file with data on particle size distribution (not tested). Hygroscopic particle lung deposition model: 20

  21. HPLD model: input parameter -g: growth parameter • Parameters “ -g ngrow (gfrh rh rhop0) “, where • ngrow - the growth parameter, • gfrh - the aerodynamic diameter growth factor of the particle at a relative humidity rh, • rh - the relative humidity • rhop0 - particle density corresponding to gfrh and rh. ngrow=1 - no growth, ngrow=2 – growth of the particles using a T and RH profiles (default), ngrow=3 – equilibrium particle size in alveolar region, ngrow=4 – defined growth factor, rh, rhop0. Not yet used. Hygroscopic particle lung deposition model: 21

  22. HPLD model: input parameter -i: respiration parameters, 1. • Parameter for respiration conditions: “ –i tin vt “, where • - tin is the in- and exhalation time (s), • vt is the tidal volume (cm³). • Default is tin=tex=2.5 s, vt=750 cm³. Hygroscopic particle lung deposition model: 22

  23. HPLD model: input parameter -i: respiration parameters, 2. extension • Parameters: “ –ie tin tp1 tex tp2 vtin vtex “, where • - tin is the inhalation time (s), • - tp1 is the breath-holding time (s), • - tex is the exhalation time (s), • - tp2 is the pause after exhalation (s), • - vtin is the tidal volume during inhalation (cm³), • - vtex is the tidal volume during exhalation (cm³). Hygroscopic particle lung deposition model: 23

  24. HPLD model: input parameter -j: input size distribution • Parameter • Not yet used. Hygroscopic particle lung deposition model: 24

  25. HPLD model: input parameter -l: lung structure model, 1. human models • The lung structure model is defined: “ –l lung flung “, where • lung is the number for lung structure,lung= 1 - Weibel 4800cm3, lung= 2 – Weibel reduced to 3000 cm³ (default), lung=21 – Olson, lung=22 – Olson 3000 cm³, lung=31 – Hanson & Ampaya, lung=32 - Hanson & Ampaya reduced to 3000 cm³, lung=41 - Yeh & Schum, lung=42 - Yeh & Schum 3000 cm³, lung=43 - Yeh & Schum 3300 cm³, lung=45 – Finlay, • flung – scaling factor for the lung volume (all dimensions are scaled by the factor f**(1/3). As a default tidal volume is 750 cm3 and in- and exhalation times are 2.5 s. Hygroscopic particle lung deposition model: 25

  26. HPLD model: input parameter -l: lung structure model, 2. animal models • The lung structure model is defined: “ –l lung flung “, where • lung is the number for lung structure, • flung – scaling factor for the lung volume (all dimensions are scaled by the factor f**(1/3). lung=51 – dog: Yeh & Schum (in development), lung=61 – rat: Yeh and Schum extended with a nose and pharynx, lung=62 – same as 61, but optimized for experimental data (Schmid et al.), lung=71 – hamster: Yeh & Schum (in development), lung=81 – mouse: Phalen (in development). Hygroscopic particle lung deposition model: 26

  27. HPLD model: input parameter -l: lung structure model, 3. extension • Additional letters are used to correct the lung model for the actual lung volume LV by a factor of flung replacing -l by -lx, where x is: • a changes the lung volume by a factor flung of 0.5, • b changes the flung by 0.5+VT/(2*0.5*LV), • c changes the flung by 0.4, • d changes the flung by 0.4+VT/(2*0.4*LV) (used in rats, Schmid et al., 2008), • g changes the flung by 1.0+VT/(2*LV) (used in man –lg 2 1 ), • The diameter and length of the different lung generations are multiplied by flung**(1/3). Hygroscopic particle lung deposition model: 27

  28. HPLD model: input parameter -m: mouth or nose respiration • Parameter: “ -m mouth “, where The value of mouth switches for nose (0) or mouth (1) breathing or for a tracheothomy. • Nose breathing: mouth=0 (default), mean humidity profile for nose breathing is assumed: –m 0 -n 12 1 1 1), • Mouth breathing: mouth=1, mean humidity profile for mouth breathing is assumed: –m 1 -n 65 1 1 1), • (Tracheothomy: mouth=2, 3, 4,…, where the volume of the nose and pharynx are set equal to 0.5, 1.0, 1.5, .. times the volume of the trachea, respectively. Not yet used.) • Comment: to change the humidity (e. g. 13) use: -m 0 –n 13 1 1 1 . Hygroscopic particle lung deposition model: 28

  29. HPLD model: input parameter -n: T and RH profiles • Parameter: “ –n nt ftemp fconc flq “, where • nt – number of profile (61 – nose high approximation, 65 - nose mean approximation, 69 – nose low approximation, 11 - mouth high approximation, 12 – mouth mean approximation, 13 – mouth low approximation (see Ferron et al., 1988b, Fig. 1), 900,…,999 values for constant RH corresponding to 0.900,…,0.999, respectively), • ftemp – factor to multiply the temperature difference between Tin and T∞ with respect to T∞, • fconc – factor to multiply the water vapour difference between cin and c∞ with respect to c∞, • flq – factor to multiply the parameter L/Q, basic parameter for the profiles with lung depth. Hygroscopic particle lung deposition model: 29

  30. HPLD model: input parameter -o: output file name • Parameter “ –o filename “, where • filename is the name of a file where deposition data is saved. • Not yet tested. Hygroscopic particle lung deposition model: 30

  31. HPLD model: input parameter -p: measured distribution of a nebulizer • Parameter “ –p n_jet t_jet fnumber “, where • Not yet used. Hygroscopic particle lung deposition model: 31

  32. HPLD model: input parameter -r: relative gravity • Parameter “ –r rel_g “, where • - rel_g is the relative multiplication factor of the standard gravity. Hygroscopic particle lung deposition model: 32

  33. HPLD model: input parameter -s: salt parameters, 1. • Parameters: “ -s nsalt fsalt ”, where • - nsalt is the salt number, • fsalt is the salt mass fraction in particle or droplet. • Default values are “ 0 1“ then the salt is NaCl and the particle has a salt fraction of 1.0. This is a solid salt particle. A NaCl particle with a more realistic dissociation constant of 1.85 is defined by “ –s 6 1 “. Hygroscopic particle lung deposition model: 33

  34. HPLD model: input parameter -s: salt parameters , 2. salts • Parameters: “nsalt ”, where • - nsalt=3 is the salt CoCl2.6H2O, gfa=4.45 • - nsalt=6 is the salt NaCl, gfa=6.20, • - nsalt=12 is the salt ZnSO4.7H2O, gfa=2.95, • - nsalt=21 is the drug histamine dihydrochloride, gfa=3.55, • - nsalt=24 is the drug acetylcysteine, gfa=2.80, • nsalt=26 is the drug atropine sulphate, gfa=2.24. • The growth factor gfa is defined as the ratio of the diameter of the particle in equilibrium with the air in the alveoli and with dry air. • A list of salts can be obtained from the program “tdma –t 2 “. Hygroscopic particle lung deposition model: 34

  35. HPLD model: input parameter -s: salt parameters, 3.non-hygroscopic • Non-hygroscopic materials are defined by the numbers 501 to 550, where the number 5xy stands for a non-hygroscopic material with a density of x,y, e. g. the material 523 has a density of 2.3 g/cm3). • A number 5xy in between the numbers 551 to 590 stand for non-hygroscopic materials with density (5xy – 550)*0.5 + 5.0, e. g. the material 575 has a density of (575 – 550) * 0.5 + 5.0 = 17.5 g/cm3 andthe material 590 has a density of (590 – 550) * 0.5 + 5.0 = 25 g/cm3 . Hygroscopic particle lung deposition model: 35

  36. HPLD model: input parameter -s: salt parameters, 4. extension • Parameter “ –se mol i j rho sol fsalt “, where • - mol is the molecular weight (g), • - i is the dissociation constant, • - j is the number of water molecules in a salt molecule (crystal water), • - rho is the density of the salt (g/cm³), • sol the maximum solubility of gram salt per gram water, • fsalt is the salt mass fraction in particle or droplet. Hygroscopic particle lung deposition model: 36

  37. HPLD model: input parameter -t: print parameters • Parameter “ –t ntest “ defines the extend of printed data. • ntest=0, print of E, B, A, T, B+A deposition (default). • ntest=1, print same information listed in four lines. • ntest=2, print deposition (column 2) and cumulative deposition (column 3) for each generation I (i=1,2 is E, i=3,…18 is TB and i=19,…26 is A), • ntest=3, print same information with all input parameters, • ntest=4, print same information with deposition for in- and exhalation, • ntest=5, print, not used. • ntest=6, print lots of data to debug the program with program stops, • ntest=7, print even more information. Hygroscopic particle lung deposition model: 37

  38. HPLD model: input parameter -u: nebulizer properties • Parameter “ –u qnin cwin cswn csn csalt tempn “, where • Not yet used. Hygroscopic particle lung deposition model: 38

  39. HPLD model: input parameter-v: mean alveolar diameter • Parameter “ –v n_alv d_alv_dif “ where • - d_alv_dif is the mean alveolar diameter, • - d_alv_dif applied from this lung generation. Hygroscopic particle lung deposition model: 39

  40. HPLD model: run of the program1. smallest command • As an example deposition is calculated for 1 mm monodisperse, initially dry NaCl particle, particle growth, Weibel lung structure with a lung volume of 3000 cm3 and default respiration conditions • hpldb06 –d 1 1 ; bd06 • Output on the screen is: 0.04333811 0.07729741 0.54998078 0.67061630 0.62727820 …. | | | | |where | | | | | extrathoracic, | | | | tracheo bronchial, | | | alveolar, | | total, | sum of tracheo bronchial and alveolar deposition.The rest of the numbers are not of importance here. • . Hygroscopic particle lung deposition model: 40

  41. HPLD model: run of the program2. different particle sizes For Weibel lung structure, nose breathing, standard respiration conditions, dry NaCl particle with aerodynamic diameter dx and geometric standard deviation gsd the command is hpldb06 –d dx gsd ; bd06 If the salt number is 6 (NaCl) and no growth is assumed the command is hpldb06 –d dx gsd –s 6 1 –g 1 ; bd06 Hygroscopic particle lung deposition model: 41

  42. HPLD model: run of the program3. respiration conditions For Weibel lung structure, mouth breathing with a tidal volume of 1000 cm3 and equal in- and exhalation times of 4 s, the command is hpldb06 –d 1 1 –m 1 –i 4 1000 ; bd06 Hygroscopic particle lung deposition model: 42

  43. HPLD model: run of the program4. human lung structure of Yeh and Schum For Yeh and Schum human lung structure, mouth breathing with a tidal volume of 1000 cm3 and equal in- and exhalation times of 4 s, and a correction of the lung volume for a tidal volume VT, the command is hpldb06 –d 1 1 –m 1 –lg 43 1 –i 4 1000 ; bd06 Hygroscopic particle lung deposition model: 43

  44. HPLD model: run of the program 5. rat lung structure For Yeh and Schum rat lung structure, nose breathing with a tidal volume of 2.1 cm3 and equal in- and exhalation times of 60/102/2 s (default for the rat), and a correction of the lung volume from TLC (total lung capacity) to actual mean lung volume (0.4*TLC+0.5*VT/TLC) and a tidal volume VT, and standard deposition equations in the airways except for the nose where an equation by is used. The command is hpldb06 –d 1 1 –ld 62 1 –e 810 ; bd06 . Hygroscopic particle lung deposition model: 44

  45. HPLD model: run of the program6. calculations for the rat Using Yeh and Schum rat lung structure, particle distribution with median aerodynamic diameter of 4.5 mm and a geometric standard deviation of 2.1, nose breathing, a tidal volume VT of 1.5 cm3 and equal in- and exhalation times of 60/(2*200) s, and a correction of the lung volume for a tidal volume VT, the command is hpldb06 –d 4.5 2.1 –ld 62 1 –i 0.15 1.5 -e 810 ; bd06 Hygroscopic particle lung deposition model: 45

  46. HPLD model: run of the program7. redirecting output to a file Using standard unix command the output is redirected at a file with name “file_name” hpldb06 –d 4.5 2.1 –ld 62 1 –i 0.15 1.5 -e 810 ; bd06 > “file_name” Hygroscopic particle lung deposition model: 46

  47. HPLD model: batch file1. run a shell script “deposition_diameter” • The UNIX (LINUX) operating systems has an number of powerful and flexible tools to automate calculations or to manipulate them. • As an example (see next page) a calculation for different particle diameters can be made using a file deposition_diameter. • This file can be run with the command • sh deposition_diameter • and prints a liste of particle diameter (“echo”) and deposition values (hpldb06) on the screen. The list can redirected to a file with name NAME by • sh deposition_diameter > NAME Hygroscopic particle lung deposition model: 47

  48. HPLD model: batch file2. content of “deposition_diameter” • Content of the file “deposition_diameter “: • # /home/george/results/deposition_diameter## deposition_diameter, Ferron, 2008.11.05# deposition as a function of particle diameter#echo “d=0.1 ” ; hpldb06 –d 0.1 1 –s 6 1 –l 2 1 –e 2 ; bd06echo “d=0.2 ” ; hpldb06 –d 0.2 1 –s 6 1 –l 2 1 –e 2 ; bd06echo “d=0.5 ” ; hpldb06 –d 0.5 1 –s 6 1 –l 2 1 –e 2 ; bd06echo “d= 1 ” ; hpldb06 –d 1 1 –s 6 1 –l 2 1 –e 2 ; bd06echo “d= 3 ” ; hpldb06 –d 2 1 –s 6 1 –l 2 1 –e 2 ; bd06echo “d= 5 ” ; hpldb06 –d 5 1 –s 6 1 –l 2 1 –e 2 ; bd06echo “d=10 ” ; hpldb06 –d 10 1 –s 6 1 –l 2 1 –e 2 ; bd06 Hygroscopic particle lung deposition model: 48

  49. HPLD model: batch file3. change of “deposition_diameter” • Content of the file “deposition_diameter “ can be changed using the line editor • “sed”. • An example of a change of the file “deposition_diameter “ from aerodynamic diameter to mobility diameter is • sed ‘s/-d/-a –d/’ deposition_diameter > deposition_diameter1 Hygroscopic particle lung deposition model: 49

  50. HPLD model: batch file4. some other batch files • Batch files have been developed to calculate the deposition of particles from 0.001 to 50 mm as a geometric series with step factor of 10**0.1 or 1.258925 and 10**0.05 or 1.122012, corresponding to 10 and 20 diameters per decade and 57 and 115 diameters in total, respectively, e. g.: • man06_d10_s6_g2_m1_i4_1000_l2_e2 or man06_d10_s6_g2_m1_i4_1000_l2_e2.txt, • and • man06_d20_s6_g2_m1_i4_1000_l2_e2 or man06_d20_s6_g2_m1_i4_1000_l2_e2.txt • or • rat06_d20_s510_g1_m0_i2.5_750_ld62_e810 or rat06_d20_s510_g1_m0_i2.5_750_ld62_e810.txt. Hygroscopic particle lung deposition model: 50

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