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{"sheet":"PRC model","index":0,"n_rows":107,"n_cols":26,"rows_kept":107,"cut":false,"hidden":false,"merged":[]}
["PRC CALIBRATION MODEL FOR PDMS SAMPLER"]
["Shen, X., & Reible, D. (2019). An analytical model for the fate and transport of performance reference compounds and target compounds around cylindrical passive samplers. Chemosphere."]
["Version 1.6"]
["2021-03-25"]
[]
["Parameters","Symbol","Value","Unit"]
["Inner radius","Li",2.4850000000000001E-2,"cm"]
["Outer radius","Lo",2.835E-2,"cm"]
["Sampling time","t",30,"days"]
[]
["Number of PRCs",6]
["PRC #",{"$f":"PRCNumber(1,$B$11)","v":1},{"$f":"PRCNumber(2,$B$11)","v":2},{"$f":"PRCNumber(3,$B$11)","v":3},{"$f":"PRCNumber(4,$B$11)","v":4},{"$f":"PRCNumber(5,$B$11)","v":5},{"$f":"PRCNumber(6,$B$11)","v":6},{"$f":"PRCNumber(7,$B$11)","v":""},{"$f":"PRCNumber(8,$B$11)","v":""},{"$f":"PRCNumber(9,$B$11)","v":""},{"$f":"PRCNumber(10,$B$11)","v":""},{"$f":"PRCNumber(11,$B$11)","v":""},{"$f":"PRCNumber(12,$B$11)","v":""},{"$f":"PRCNumber(13,$B$11)","v":""},{"$f":"PRCNumber(14,$B$11)","v":""},{"$f":"PRCNumber(15,$B$11)","v":""},{"$f":"PRCNumber(16,$B$11)","v":""},{"$f":"PRCNumber(17,$B$11)","v":""},{"$f":"PRCNumber(18,$B$11)","v":""},{"$f":"PRCNumber(19,$B$11)","v":""},{"$f":"PRCNumber(20,$B$11)","v":""},{"$f":"PRCNumber(21,$B$11)","v":""},{"$f":"PRCNumber(22,$B$11)","v":""},{"$f":"PRCNumber(23,$B$11)","v":""},{"$f":"PRCNumber(24,$B$11)","v":""},{"$f":"PRCNumber(25,$B$11)","v":""}]
["PRC name","13C-PCB28","13C-PCB52","13C-PCB101","13C-PCB138","13C-PCB153","13C-PCB180"]
["Kow",5.67,5.84,6.38,6.83,6.92,7.36]
["PDMS Kfiber",5.3524899999999995,5.5134799999999995,6.0248599999999994,6.4510099999999992,6.5362399999999994,6.9529199999999998]
["Measured PRC fss",0.55676881507531728,0.55913787309111374,0.35298058095770457,0.27933176001033722,0.15522401667758556,0.30407353432428263]
[]
["Fitting parameters"]
["Option(Linear/Nonlinear)","Nonlinear"]
["Fix a/alpha? (Y or N)","N"]
["a/alpha value",1]
["R_initial guess",1]
["R_step_size (R(i+1)/R(i))",{"$f":"10^0.1","v":1.2589254117941673}]
[]
["Results"]
["1st order model","(log(ke) = x*log(Kow)+y)"]
[null,"x","y","r^2"]
[null,-0.31826805293741045,0.21900709805878504,0.64570969677571244]
[]
["Rectangular diffusion model","(log(RD) =a*log(Kow)+b)"]
[null,"a","b","r^2"]
[null,1.0829049371599015,-6.8560534078679138,0.96953202635145441]
[]
["Cylindrical diffusion model","(log(R) = α*log(Kow)+β)"]
["D","α","β","r^2"]
[1.0446480654270255E-5,1.7906509549210214,-6.8930440647502662,0.97728932679580216]
[]
[null,"(log(R) = αlog(Kow)+β)"]
["Effective Diffusivity(cm^2/s)","Fitted parameter"]
["D","α","β","r^2"]
[4.9999999999999998E-7,1.1030981670033675,-0.69920220608051653,0.96981980421206482]
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[]
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[null,null,"logR"]
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["Best fit",1.0446480654270255E-5,3.259946849651925,3.5643575119884989,4.5313090276458503,5.3371019573603107,5.4982605433032017,6.2861469634684521]
[]
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[]
["Compound","logKow","logKpw","logR","ξ","τ","ω","fss"]
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[19,5.0199999999999996,4.7369399999999988,{"$f":"B11*'PRC model'!$B$36+'PRC model'!$C$36","v":2.0960237289532602},101.34208174820121,{"$f":"'PRC model'!$A$36*t*86400/10^D11/Lo^2","v":270.06925482216957},9.8844323227682052E-2,{"$f":"IFERROR(IF(E11>1,1-(EXP((1/E11^2-G11^2)*F11)*((COS(G11/E11*F11*2)*(1-erfzR(1/E11*F11^0.5,G11*F11^0.5))-SIN(G11/E11*F11*2)*(-erfzI(1/E11*F11^0.5,G11*F11^0.5)))+(COS(G11/E11*F11*2)*(-erfzI(1/E11*F11^0.5,G11*F11^0.5))+SIN(G11/E11*F11*2)*(1-erfzR(1/E11*F11^0.5,G11*F11^0.5)))/E11/G11)),1-((1/E11+G11)*EXP((1/E11+G11)^2*F11)*ERFC((1/E11+G11)*F11^0.5)-(1/E11-G11)*EXP((1/E11-G11)^2*F11)*ERFC((1/E11-G11)*F11^0.5))/2/G11),1)","v":0.92569179996385365}]
[18,5.24,4.9452799999999995,{"$f":"B12*'PRC model'!$B$36+'PRC model'!$C$36","v":2.4899669390358872},66.097740109202348,{"$f":"'PRC model'!$A$36*t*86400/10^D12/Lo^2","v":109.02646625417023},0.12206645858451579,{"$f":"IFERROR(IF(E12>1,1-(EXP((1/E12^2-G12^2)*F12)*((COS(G12/E12*F12*2)*(1-erfzR(1/E12*F12^0.5,G12*F12^0.5))-SIN(G12/E12*F12*2)*(-erfzI(1/E12*F12^0.5,G12*F12^0.5)))+(COS(G12/E12*F12*2)*(-erfzI(1/E12*F12^0.5,G12*F12^0.5))+SIN(G12/E12*F12*2)*(1-erfzR(1/E12*F12^0.5,G12*F12^0.5)))/E12/G12)),1-((1/E12+G12)*EXP((1/E12+G12)^2*F12)*ERFC((1/E12+G12)*F12^0.5)-(1/E12-G12)*EXP((1/E12-G12)^2*F12)*ERFC((1/E12-G12)*F12^0.5))/2/G12),1)","v":0.82774039784202991}]
[17,5.25,4.9547499999999998,{"$f":"B13*'PRC model'!$B$36+'PRC model'!$C$36","v":2.5078734485850971},64.826130866129446,{"$f":"'PRC model'!$A$36*t*86400/10^D13/Lo^2","v":104.62258022559098},0.12323928147280003,{"$f":"IFERROR(IF(E13>1,1-(EXP((1/E13^2-G13^2)*F13)*((COS(G13/E13*F13*2)*(1-erfzR(1/E13*F13^0.5,G13*F13^0.5))-SIN(G13/E13*F13*2)*(-erfzI(1/E13*F13^0.5,G13*F13^0.5)))+(COS(G13/E13*F13*2)*(-erfzI(1/E13*F13^0.5,G13*F13^0.5))+SIN(G13/E13*F13*2)*(1-erfzR(1/E13*F13^0.5,G13*F13^0.5)))/E13/G13)),1-((1/E13+G13)*EXP((1/E13+G13)^2*F13)*ERFC((1/E13+G13)*F13^0.5)-(1/E13-G13)*EXP((1/E13-G13)^2*F13)*ERFC((1/E13-G13)*F13^0.5))/2/G13),1)","v":0.82243965071167258}]
[27,5.44,5.1346799999999995,{"$f":"B14*'PRC model'!$B$36+'PRC model'!$C$36","v":2.8480971300200908},44.818407413864698,{"$f":"'PRC model'!$A$36*t*86400/10^D14/Lo^2","v":47.797121753168611},0.14769706810761535,{"$f":"IFERROR(IF(E14>1,1-(EXP((1/E14^2-G14^2)*F14)*((COS(G14/E14*F14*2)*(1-erfzR(1/E14*F14^0.5,G14*F14^0.5))-SIN(G14/E14*F14*2)*(-erfzI(1/E14*F14^0.5,G14*F14^0.5)))+(COS(G14/E14*F14*2)*(-erfzI(1/E14*F14^0.5,G14*F14^0.5))+SIN(G14/E14*F14*2)*(1-erfzR(1/E14*F14^0.5,G14*F14^0.5)))/E14/G14)),1-((1/E14+G14)*EXP((1/E14+G14)^2*F14)*ERFC((1/E14+G14)*F14^0.5)-(1/E14-G14)*EXP((1/E14-G14)^2*F14)*ERFC((1/E14-G14)*F14^0.5))/2/G14),1)","v":0.71497993877188637}]
[24,5.35,5.0494499999999993,{"$f":"B15*'PRC model'!$B$36+'PRC model'!$C$36","v":2.686938544077198},53.380791148417671,{"$f":"'PRC model'!$A$36*t*86400/10^D15/Lo^2","v":69.272415409510799},0.13558168303815737,{"$f":"IFERROR(IF(E15>1,1-(EXP((1/E15^2-G15^2)*F15)*((COS(G15/E15*F15*2)*(1-erfzR(1/E15*F15^0.5,G15*F15^0.5))-SIN(G15/E15*F15*2)*(-erfzI(1/E15*F15^0.5,G15*F15^0.5)))+(COS(G15/E15*F15*2)*(-erfzI(1/E15*F15^0.5,G15*F15^0.5))+SIN(G15/E15*F15*2)*(1-erfzR(1/E15*F15^0.5,G15*F15^0.5)))/E15/G15)),1-((1/E15+G15)*EXP((1/E15+G15)^2*F15)*ERFC((1/E15+G15)*F15^0.5)-(1/E15-G15)*EXP((1/E15-G15)^2*F15)*ERFC((1/E15-G15)*F15^0.5))/2/G15),1)","v":0.76699492989793683}]
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{"sheet":"fitted_RD","index":4,"n_rows":3,"n_cols":21,"rows_kept":3,"cut":false,"hidden":false,"merged":[]}
[null,"PRC#"]
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{"sheet":"rec_fitted_plot","index":5,"n_rows":90,"n_cols":5,"rows_kept":90,"cut":false,"hidden":false,"merged":[]}
[]
["Compound","logKow","logKpw","logRD","fss"]
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[7,5.07,4.7842899999999995,{"$f":"B7*'PRC model'!$B$32+'PRC model'!$C$32","v":-1.3657253764672124},0.70447867686770149]
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[8,5.07,4.7842899999999995,{"$f":"B9*'PRC model'!$B$32+'PRC model'!$C$32","v":-1.3657253764672124},0.70447867686770149]
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[17,5.25,4.9547499999999998,{"$f":"B13*'PRC model'!$B$32+'PRC model'!$C$32","v":-1.1708024877784311},0.66365420363909644]
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[25,5.67,5.3524899999999995,{"$f":"B19*'PRC model'!$B$32+'PRC model'!$C$32","v":-0.71598241417127184},0.55976161960559034]
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[22,5.58,5.2672599999999994,{"$f":"B23*'PRC model'!$B$32+'PRC model'!$C$32","v":-0.81344385851566336},0.58273101392944782]
[52,5.84,5.5134799999999995,{"$f":"B24*'PRC model'!$B$32+'PRC model'!$C$32","v":-0.53188857485408914},0.51593668543349658]
[47,5.85,5.5229499999999989,{"$f":"B25*'PRC model'!$B$32+'PRC model'!$C$32","v":-0.52105952548249057},0.51335282596389098]
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[42,5.76,5.4377199999999988,{"$f":"B27*'PRC model'!$B$32+'PRC model'!$C$32","v":-0.61852096982688121},0.53659979635078803]
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[41,5.69,5.3714300000000001,{"$f":"B29*'PRC model'!$B$32+'PRC model'!$C$32","v":-0.69432431542807382},0.55462741572572338]
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[40,5.66,5.3430199999999992,{"$f":"B31*'PRC model'!$B$32+'PRC model'!$C$32","v":-0.72681146354287129},0.56232522844476152]
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[151,6.64,6.2710799999999987,{"$f":"B51*'PRC model'!$B$32+'PRC model'!$C$32","v":0.33443537487383246},0.32082644894763512]
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[123,6.74,6.3657799999999991,{"$f":"B55*'PRC model'!$B$32+'PRC model'!$C$32","v":0.44272586858982255},0.29949898707652156]
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[118,6.74,6.3657799999999991,{"$f":"B57*'PRC model'!$B$32+'PRC model'!$C$32","v":0.44272586858982255},0.29949898707652156]
[134,6.55,6.1858499999999994,{"$f":"B58*'PRC model'!$B$32+'PRC model'!$C$32","v":0.23697393052944093},0.34076936729032736]
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[105,6.65,6.2805499999999999,{"$f":"B62*'PRC model'!$B$32+'PRC model'!$C$32","v":0.34526442424543191},0.31865352608578978]
[141,6.82,6.4415399999999998,{"$f":"B63*'PRC model'!$B$32+'PRC model'!$C$32","v":0.52935826356261462},0.28309763028337831]
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[178,7.14,{"$f":"0.947*B68-0.017","v":6.7445799999999991},{"$f":"B68*'PRC model'!$B$32+'PRC model'!$C$32","v":0.8758878434537829},0.22365737180013245]
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[183,7.2,6.8013999999999992,{"$f":"B70*'PRC model'!$B$32+'PRC model'!$C$32","v":0.94086213968337784},0.21362927952046118]
[128,6.74,6.3657799999999991,{"$f":"B71*'PRC model'!$B$32+'PRC model'!$C$32","v":0.44272586858982255},0.29949898707652156]
[167,7.27,6.8676899999999987,{"$f":"B72*'PRC model'!$B$32+'PRC model'!$C$32","v":1.0166654852845696},0.20237358043333387]
[174,7.11,6.71617,{"$f":"B73*'PRC model'!$B$32+'PRC model'!$C$32","v":0.84340069533898632},0.22880378694079084]
[177,7.08,6.687759999999999,{"$f":"B74*'PRC model'!$B$32+'PRC model'!$C$32","v":0.81091354722418885},0.23403865344901831]
[171,7.11,6.71617,{"$f":"B75*'PRC model'!$B$32+'PRC model'!$C$32","v":0.84340069533898632},0.22880378694079084]
[156,7.18,6.7824599999999986,{"$f":"B76*'PRC model'!$B$32+'PRC model'!$C$32","v":0.91920404094017893},0.21693283068005653]
[157,7.18,6.7824599999999986,{"$f":"B77*'PRC model'!$B$32+'PRC model'!$C$32","v":0.91920404094017893},0.21693283068005653]
[173,7.02,6.6309399999999989,{"$f":"B78*'PRC model'!$B$32+'PRC model'!$C$32","v":0.74593925099459479},0.24477389976776709]
[172,7.33,6.9245099999999997,{"$f":"B79*'PRC model'!$B$32+'PRC model'!$C$32","v":1.0816397815141645},0.19310265997231135]
[180,7.36,6.9529199999999998,{"$f":"B80*'PRC model'!$B$32+'PRC model'!$C$32","v":1.114126929628962},0.18859631633322516]
[193,7.52,7.1044399999999985,{"$f":"B81*'PRC model'!$B$32+'PRC model'!$C$32","v":1.2873917195745461},0.1659864802131078]
[191,7.55,7.1328499999999995,{"$f":"B82*'PRC model'!$B$32+'PRC model'!$C$32","v":1.3198788676893427},0.16200841181194869]
[170,7.27,6.8676899999999987,{"$f":"B83*'PRC model'!$B$32+'PRC model'!$C$32","v":1.0166654852845696},0.20237358043333387]
[190,7.46,7.0476199999999993,{"$f":"B84*'PRC model'!$B$32+'PRC model'!$C$32","v":1.2224174233449512},0.17418752767641532]
[198,7.62,7.199139999999999,{"$f":"B85*'PRC model'!$B$32+'PRC model'!$C$32","v":1.3956822132905353},0.15303776953938786]
[203,7.65,7.2275499999999999,{"$f":"B86*'PRC model'!$B$32+'PRC model'!$C$32","v":1.4281693614053337},0.14932452344665048]
[196,7.65,7.2275499999999999,{"$f":"B87*'PRC model'!$B$32+'PRC model'!$C$32","v":1.4281693614053337},0.14932452344665048]
[195,7.56,7.1423199999999989,{"$f":"B88*'PRC model'!$B$32+'PRC model'!$C$32","v":1.3307079170609422},0.16070032169635784]
[194,7.8,7.3695999999999993,{"$f":"B89*'PRC model'!$B$32+'PRC model'!$C$32","v":1.5906051019793184},0.13189972693428209]
[209,8.18,7.7294599999999987,{"$f":"B90*'PRC model'!$B$32+'PRC model'!$C$32","v":2.0021089781000798},9.553812745089818E-2]

{"sheet":"fitted_ke","index":6,"n_rows":3,"n_cols":21,"rows_kept":3,"cut":false,"hidden":false,"merged":[]}
[null,"PRC#"]
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{"sheet":"kinetic_fitted_plot","index":7,"n_rows":90,"n_cols":4,"rows_kept":90,"cut":false,"hidden":false,"merged":[]}
[]
["Compound","logKow","logke","fss"]
[1,4.46,{"$f":"B3*'PRC model'!$B$28+'PRC model'!$C$28","v":-1.2004684180420655},{"$f":"1-EXP(10^C3*t*-1)","v":0.84905376037249747}]
[4,4.6500000000000004,{"$f":"B4*'PRC model'!$B$28+'PRC model'!$C$28","v":-1.2609393481001736},0.80699913757633623]
[10,4.84,{"$f":"B5*'PRC model'!$B$28+'PRC model'!$C$28","v":-1.3214102781582815},0.76098646426702277]
[9,5.0599999999999996,{"$f":"B6*'PRC model'!$B$28+'PRC model'!$C$28","v":-1.3914292498045118},0.70421588039012817]
[7,5.07,{"$f":"B7*'PRC model'!$B$28+'PRC model'!$C$28","v":-1.394611930333886},0.70157336196692566]
[6,5.0599999999999996,{"$f":"B8*'PRC model'!$B$28+'PRC model'!$C$28","v":-1.3914292498045118},0.70421588039012817]
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{"sheet":"Kow_fitting","index":8,"n_rows":62,"n_cols":4,"rows_kept":62,"cut":false,"hidden":false,"merged":[]}
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