Prelucrarea statistica a datelor pentru 3 serii de determinări ale analitului X
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Articol studiuTitlu: ‟Development and validation of a stability-indicating RP-LC method for famciclovir” Autori: N.V.V.S.S. Ramana, K.A. Harikrishnaa, A.V.S.S. Prasada, K. Ratnakar Reddya, K. Ramakrishnab,∗ a Hetero Drugs Ltd. (R&D), Plot No. B. 80 & 81, APIE, Balanagar, Hyderabad 500018, India b GITAM Institute of Science, GITAM University, Visakhapatnam 530045, India Revista: Journal of Pharmaceutical and Biomedical Analysis Numar: 50 Pagini: 797–802 An: 16 iunie 2009 Originalitate: Metoda cromatografica dezvoltata de N.V.V.S.S. Ramana si colaboratorii sai pentru determinarea puritatii famciclovirului(FCV) in prezenta impuritatilor sale precum si a produsilor de degradare este originala nu numai prin faza stationara aleasa ( Inertsil ODS 3V - 250×4.6mm,5µm ) pentru realizarea acestui studiu dar si prin compozitia fazei mobile alcatuita din KH2PO4 adus la pH 6 cu NaOH 1 % si metanol, elutia realizandu-se in gradient.O nota de originalitatea este conferita si de testul de degradare in urma caruia s-a constatat ca famciclovirul se degradeaza cel mai bine in coditii de stres oxidativ . Aplicabilitate: Metoda cromatografica publicata de N.V.V.S.S. Ramana si colaboratorii sai in “Journal of Pharmaceutical and Biomedical Analysis” poate fi folosita nu numai pentru determinarea puritatii famciclovirului in prezenta impuritatilor sale si a produsilor de degradare dar si pentru analiza cantitativa a acestuia.In plus din studiul de degradare realizat asupra FCV a oferit informatii importante cu privire la stabilitatea componentei active in diferite conditii de stress chimic si termic. Exemple de exerciţii aplicative1. 10 g probă biologică solidă este supusă unui proces de extracţie Soxhlet. Analitul X este extras cu randament de 100% în 50 mL cloroform. Din acest volum s-au prelevat 45 mL care prin evaporare la sec a condus la un reziduu solid, reluat apoi în 500 L solvent. Injectarea a 200 L din proba obţinută în coloana cromatografică a unui sistem HPLC cu detecţie de fluorescenţă a condus la o arie de pic egală cu 40,8. Ştiind că relaţia dintre aria picului şi cantitatea de analit X injectata în coloană, exprimata în ng, (notată cu QX) este următoarea: Arie = 5,42 QX + 0,24, să se afle concentraţia analitului X (în ppb) din proba biologică. 2. Se aduc cantitativ 5 mg substanţă cântărită la balanţa analitică într-un balon cotat de 100 mL, cu un solvent adecvat. Din acest balon se ia exact 1 mL soluţie şi se aduce într-un alt balon cotat de 100 mL, completându-se la semn cu solvent. Din noua soluţie se prelevează tot 1 mL şi se aduce într-un alt balon cotat de 100 mL, completându-se la semn, după care din ultima soluţie se prelevează 1 mL soluţie şi se aduce într-un ultim balon, tot de 100 mL, repetându-se operaţia descrisă. Ce concentraţie se va obţine (în ppt) în ultimul balon. 3. Se dizolvă 10 mg benzaldehidă în 100 mL metanol. 2 mL din soluţia astfel obţinută se aduce la un balon cotat de 50 mL şi i se măsoară absorbanţa la 242 nm: A = 0,4225.
Rezolvare:
Arie pic= 40.8 Arie = 5.42 QX + 0.24 => QX = (40.8- 0.24)/5.42 => QX= 7.484 ng analit X in 200 µL proba => QX= 18.708 ng analit X in 500 µL solvent => QX= 18.708 ng analit X in 45 mL cloroform => QX= 20.787 ng analit X in 50 mL cloroform => QX= 20.787 ng analit in 10 g proba 1 ppb= 1 ng/g proba solida => QX = 2.0787 ppb analit X in proba biologica. 2. 5 mg substanta -> 100 mL solvent => C B1= 0.05 mg/ mL = 50 µg/mL = 50 ppm 1 ppm = 106 ppt Factor de dilutie = 106 => CB4= 50 ppt 3. Solutie stoc: 10 mg benzaldehida in 100 mL metanol => Cs = 0.1 mg/mL = 100 µg/mL = 100 ppm Solutie lucru: 2 mL solutie stoc in 50 mL metanol => Cs.l. = Cs/ fd = 100 ppm/25 = 4 ppm A242 = 0,4225 b=1 cm
M = 106.12 g mol−1 1 mol .........106.12 g x moli............4 g => x = 0.0377 moli in 1 L metanol A242= 242b C => 242= A242/ bC= 0,4225/0.0377 =11.21 L/ mol* cm
Clonazepam General Notices (Ph Eur monograph 0890) C15H10ClN3O3 315.7 1622-61-3 Action and use Anticonvulsant. Preparation Clonazepam Injection Ph Eur DEFINITION 5-(2-Chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one. Content 99.0 per cent to 101.0 per cent (dried substance). CHARACTERS Appearance Slightly yellowish, crystalline powder. Solubility Practically insoluble in water, slightly soluble in alcohol and in methanol. mp: about 239 °C.
Infrared absorption spectrophotometry (2.2.24). Comparison Ph. Eur. reference spectrum of clonazepam. TESTS Related substances ©Crown Copyright 2006 1 Liquid chromatography (2.2.29). Carry out the test protected from light and prepare the
20.0 ml with the same solvent. Dilute 1.0 ml to 10.0 ml with the solvent mixture. Reference solution (a) Dilute 1.0 ml of the test solution to 100.0 ml with the solvent mixture. Dilute 1.0 ml of the solution to 10.0 ml with the solvent mixture. Reference solution (b) Dissolve 5 mg of the substance to be examined and 5 mg of flunitrazepam R in the solvent mixture and dilute to 100.0 ml with the solvent mixture. Reference solution (c) Dissolve 1.0 mg of clonazepam impurity B CRS in the solvent mixture and dilute to 20.0 ml with the solvent mixture. Dilute 1.0 ml of the solution to 100.0 ml with the solvent mixture.
—size: l = 0.15 m, Ш = 4.6 mm, —stationary phase: end-capped octylsilyl silica gel for chromatography R (5 μm).
volumes of a 6.6 g/l solution of ammonium phosphate R previously adjusted to pH 8.0 with a 40 g/l solution of sodium hydroxide R or dilute phosphoric acid R.
about 2.1; impurity A = about 2.4. System suitability Reference solution (b): —resolution: minimum 1.8 between the peaks due to flunitrazepam and to clonazepam. Limits: —impurity A: not more than the area of the principal peak in the chromatogram obtained with reference solution (a) (0.1 per cent), —impurity B: not more than the area of the principal peak in the chromatogram obtained with reference solution (c) (0.1 per cent) —any other impurity: for each impurity, not more than the area of the principal peak in the chromatogram obtained with reference solution (a) (0.1 per cent), —total: not more than twice the area of the principal peak in the chromatogram obtained with reference solution (a) (0.2 per cent), —disregard limit: 0.5 times the area of the principal peak in the chromatogram obtained with reference solution (a) (0.05 per cent).
Maximum 0.5 per cent, determined on 1.000 g by drying in an oven at 100-105 °C for 4 h. Sulphated ash (2.4.14) Maximum 0.1 per cent, determined on 1.0 g. ASSAY Dissolve 0.275 g in 50 ml of acetic anhydride R. Titrate with 0.1 M perchloric acid, determining the end-point potentiometrically (2.2.20). 1 ml of 0.1 M perchloric acid is equivalent to 31.57 mg of C15H10ClN3O3. ©Crown Copyright 2006 2 15 10 3 3 STORAGE Protected from light. IMPURITIES Specified impurities A, B. A. (2-amino-5-nitrophenyl)(2-chlorophenyl)methanone, B. 3-amino-4-(2-chlorophenyl)-6-nitroquinolin-2(1H)-one. Formulated Preparations: Specific Monographs Clonazepam Injection General Notices DEFINITION Clonazepam Injection is a sterile solution of Clonazepam. It is prepared immediately before use by diluting Sterile Clonazepam Concentrate with Water for Injections in accordance with the manufacturer's instructions. The injection complies with the requirements stated under Parenteral Preparations. STERILE CLONAZEPAM CONCENTRATE DEFINITION Sterile Clonazepam Concentrate is a sterile solution of Clonazepam in a suitable solvent. The concentrate complies with the requirements for Concentrated Solutions for Injections stated under Parenteral Preparations and with the following requirements. Content of clonazepam, C15H10ClN3O3 95.0 to 105.0% of the stated amount. CHARACTERISTICS A clear, colourless or slightly greenish yellow solution. IDENTIFICATION Carry out the method for thin-layer chromatography, Appendix III A, using a silica gel GF254 precoated plate (Merck silica gel 60 F254 plates are suitable) and a mixture of 2 volumes of 13.5M ammonia, 15 volumes of n-heptane, 30 volumes of nitromethane and 60 volumes of ether as the mobile phase but allowing the solvent front to ascend 10 cm above the line of application. Apply separately to the plate 10 μl of each of the following solutions. For solution (1) dilute 3 ml of a solution containing 3 mg of Clonazepam in a stoppered tube with an equal volume of water , shake with 1 ml of chloroform, allow to separate and use the chloroform layer. For solution (2) dissolve 3 mg of clonazepam EPCRS in 1 ml of chloroform. After removal of the plate, dry it in a current of cold air, spray with 2M sodium hydroxide and heat at 120° for 15 minutes. The yellow spot in the chromatogram obtained with solution (1) corresponds to that in the chromatogram obtained with solution (2). Spots due to excipients may also be observed.
pH, 3.4 to 4.3, Appendix V L. Related substances Carry out the test protected from light. Carry out the method for thin-layer chromatography, Appendix III A, using silica gel G as the coating substance. For the first development use a mixture of 20 volumes of chloroform and 80 volumes of ether as the mobile phase. Apply separately to the plate 50 μl of each of the following solutions. For solution (1) dilute, if necessary, a volume of the solution containing 10 mg of Clonazepam to 20 ml with water and extract with three 3 ml quantities of chloroform. Wash each chloroform extract separately with ©Crown Copyright 2006 1 the same 10 ml volume of water , combine the extracts and add sufficient chloroform to produce 10 ml. Solutions (2) and (3) contain 0.00050% w/v and 0.00020% w/v respectively of 2-amino-2¢-chloro-5-nitrobenzophenone EPCRS ('nitrobenzophenone') in chloroform. Solution (4) contains 0.00020% w/v of 3-amino-4-(2-chlorophenyl)-6-nitroquinolin-2-one EPCRS ('carbostyril') in chloroform. After removal of the plate, allow it to dry in a current of cold air. For the second development use a mixture of 10 volumes of ether and 90 volumes of nitromethane. After removal of the plate, heat at a pressure of 2kPa at 120° for 3 hours, allow to cool and spray with a 10% w/v solution of zinc chloride in 0.1M hydrochloric acid. Allow the plate to dry in air and visualise by Method I, Appendix III A, beginning at the words 'expose to nitrous fumes ...'. Any spots in the chromatogram obtained with solution (1) corresponding to the nitrobenzophenone and carbostyril impurities are not more intense than the spots in the chromatograms obtained with solutions (3) and (4) respectively (0.2%). Any other secondary spot in the chromatogram obtained with solution (1) is not more intense than the spot in the chromatogram obtained with solution (2) (0.5%). ASSAY Protect the solutions from light throughout the assay. To a volume of the solution containing 20 mg of Clonazepam add sufficient propan-2-ol to produce 100 ml and dilute 10 ml to 100 ml with propan-2-ol . Measure the absorbance of the resulting solution at the maximum at 310 nm, Appendix II B. Calculate the content of C15H10ClN3O3 taking 364 as the value of A(1%, 1 cm) at the maximum at 310 nm. STORAGE Clonazepam Injection should be protected from light. LABELLING The label states (1) 'Sterile Clonazepam Concentrate'; (2) that the diluted injection is to be given by intravenous injection. ©
A. (2-amino-5-nitrofenil)(2-clorofenil)metanona, B. 3-amino-4-(2-clorofenil)-6-nitroquinolin-2(1H)-one. 3) De discutat metodele analitice pentru determinarea substantei active din formulatii farmaceutice. Metoda analitica de deteminarea a Clonazepamului din solutii injectabile are la baza cromatografia in strat subtire folosind o faza mobila alcatuita din amoniac, n-heptan, notrometan si eter in raportul 2:13,5:15:30:60. Pe placuta de silicagel se spoteaza cate 10 microlitri din doua solutii de clonazepam. Prima solutie se prepara prin diluarea a 3 mL de solutie continand 3 mg de clonazepam cu acelasi volum de apa, dupa care se adauga 1 mL de cloroform si dupa separarea se preleveaza stratul cu cloroform.A doua solutie se obtine prin dizolvarea a 3 mg de clonazepam injectabil in 1 mL de cloroform. La sfarsitul elutiei dupa uscarea placutei se pulverizeaza NaOH si se incalzeste la 120° pentru 15 minute. Spotul galben atribuit primei solutii corespunde celui observant la cea de a doua solutie dar se pot observa si spoturi apartinand excipientilor. Insa prin intermediul cromatografiei in strat subtire marele dezavantaj consta in dependenta de alte metode analitice pentru a putea realiza un studio cantitativ. Testul de Dizolvare: Se va alege o formulatie farmaceutica (comprimat) si se va efectua testul de dizolvare (sub indrumarea cadrului didactic). Se vor reprezenta dependentele Concentratie functie de timp, care va da curba dizolvarii comprimatului respectiv. Din lucrarea de lab .....daca o mai are cineva! Calcularea log P (sau log Kow) prin metodologia fragmentelor: Se aleg trei compusi organici de importanta farmaceutica; Se cauta pe internet CAS-ul fiecarui compus. Se calculeaza cu ajutorul bazei de date EPISUITE log P pentru fiecare compus. Se ataseaza rapoartele acestor calcule. Metoprolol Este un beta-blocant folosit in tratarea unui numar mare de probleme cardiovasculare , in special al hipertensiunii arteriale.
SMILES : CC(C)NCC(O)COc1ccc(CCOC)cc1 MOL FOR: C15 H25 N1 O3 MOL WT : 267.37 Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.69 Log Kow (Exper. database match) = 1.88 Exper. Ref: HANSCH,C ET AL. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43): Boiling Pt (deg C): 362.44 (Adapted Stein & Brown method) Melting Pt (deg C): 116.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-007 (Modified Grain method) VP (Pa, 25 deg C) : 3.84E-005 (Modified Grain method) Subcooled liquid VP: 2.29E-006 mm Hg (25 deg C, Mod-Grain method) : 0.000305 Pa (25 deg C, Mod-Grain method)
Water Solubility at 25 deg C (mg/L): 4777 log Kow used: 1.88 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.69e+004 mg/L (25 deg C) Exper. Ref: MCFARLAND,JW ET AL. (2001) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47303 mg/L ECOSAR Class Program (ECOSAR v1.00): Class(es) found: Aliphatic Amines
Bond Method : 1.40E-013 atm-m3/mole (1.42E-008 Pa-m3/mole) Group Method: Incomplete For Henry LC Comparison Purposes: User-Entered Henry LC: not entered Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]: HLC: 2.121E-011 atm-m3/mole (2.149E-006 Pa-m3/mole) VP: 2.88E-007 mm Hg (source: MPBPVP) WS: 4.78E+003 mg/L (source: WSKOWWIN)
Log Kow used: 1.88 (exp database) Log Kaw used: -11.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.122 Log Koa (experimental database): None
Biowin1 (Linear Model) : 0.7720 Biowin2 (Non-Linear Model) : 0.6976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6511 (weeks-months) Biowin4 (Primary Survey Model) : 3.6336 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3331 Biowin6 (MITI Non-Linear Model): 0.1475 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0709 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000305 Pa (2.29E-006 mm Hg) Log Koa (Koawin est ): 13.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00983 Octanol/air (Koa) model: 3.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.262 Mackay model : 0.44 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.7861 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.874 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.351 (Junge-Pankow, Mackay avg) 0.996 (Koa method) Note: the sorbed fraction may be resistant to atmospheric oxidation
Koc : 113.9 L/kg (MCI method) Log Koc: 2.057 (MCI method) Koc : 29.87 L/kg (Kow method) Log Koc: 1.475 (Kow method)
Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates (BCFBAF v3.00): Log BCF from regression-based method = 0.652 (BCF = 4.486 L/kg wet-wt) Log Biotransformation Half-life (HL) = -0.4876 days (HL = 0.3254 days) Log BCF Arnot-Gobas method (upper trophic) = 0.905 (BCF = 8.04) Log BAF Arnot-Gobas method (upper trophic) = 0.905 (BAF = 8.04) log Kow used: 1.88 (expkow database) Volatilization from Water: Henry LC: 1.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.838E+009 hours (2.849E+008 days) Half-Life from Model Lake : 7.46E+010 hours (3.108E+009 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.63e-006 1.75 1000 Water 16.6 900 1000 Soil 83.3 1.8e+003 1000 Sediment 0.123 8.1e+003 0 Persistence Time: 1.63e+003 hr Tetraciclina Este un antibiotic su spectru larg de actiune utilizat in tratarea infectiilor respiratorii si urinare. Formula de structura:
CAS Number: 60-54-8 SMILES : CC(C)NCC(O)COc1ccc(CCOC)cc1 CHEM :
MOL FOR: C15 H25 N1 O3 MOL WT : 267.37 Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.69 Log Kow (Exper. database match) = 1.88 Exper. Ref: HANSCH,C ET AL. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43): Boiling Pt (deg C): 362.44 (Adapted Stein & Brown method) Melting Pt (deg C): 116.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-007 (Modified Grain method) VP (Pa, 25 deg C) : 3.84E-005 (Modified Grain method) Subcooled liquid VP: 2.29E-006 mm Hg (25 deg C, Mod-Grain method) : 0.000305 Pa (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4777 log Kow used: 1.88 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.69e+004 mg/L (25 deg C) Exper. Ref: MCFARLAND,JW ET AL. (2001) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47303 mg/L ECOSAR Class Program (ECOSAR v1.00): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.20]: Bond Method : 1.40E-013 atm-m3/mole (1.42E-008 Pa-m3/mole) Group Method: Incomplete For Henry LC Comparison Purposes: User-Entered Henry LC: not entered Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]: HLC: 2.121E-011 atm-m3/mole (2.149E-006 Pa-m3/mole) VP: 2.88E-007 mm Hg (source: MPBPVP) WS: 4.78E+003 mg/L (source: WSKOWWIN) Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (exp database) Log Kaw used: -11.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7720 Biowin2 (Non-Linear Model) : 0.6976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6511 (weeks-months) Biowin4 (Primary Survey Model) : 3.6336 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3331 Biowin6 (MITI Non-Linear Model): 0.1475 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0709 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000305 Pa (2.29E-006 mm Hg) Log Koa (Koawin est ): 13.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00983 Octanol/air (Koa) model: 3.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.262 Mackay model : 0.44 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.7861 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.874 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.351 (Junge-Pankow, Mackay avg) 0.996 (Koa method) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (KOCWIN v2.00): Koc : 113.9 L/kg (MCI method) Log Koc: 2.057 (MCI method) Koc : 29.87 L/kg (Kow method) Log Koc: 1.475 (Kow method) Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates (BCFBAF v3.00): Log BCF from regression-based method = 0.652 (BCF = 4.486 L/kg wet-wt) Log Biotransformation Half-life (HL) = -0.4876 days (HL = 0.3254 days) Log BCF Arnot-Gobas method (upper trophic) = 0.905 (BCF = 8.04) Log BAF Arnot-Gobas method (upper trophic) = 0.905 (BAF = 8.04) log Kow used: 1.88 (expkow database) Volatilization from Water: Henry LC: 1.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.838E+009 hours (2.849E+008 days) Half-Life from Model Lake : 7.46E+010 hours (3.108E+009 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.63e-006 1.75 1000 Water 16.6 900 1000 Soil 83.3 1.8e+003 1000 Sediment 0.123 8.1e+003 0 Persistence Time: 1.63e+003 hr Aciclovir Este un agent antiviral deosebit de activ fata de virusurile herpes simplex de tip I si II si varicella zoster. Odata intrat in celula infectata de virus, aciclovir se transforma in produsul activ aciclovir-trifosfat. Acesta actioneaza ca inhibitor al sintezei ADN-ului viral (impiedicand replicarea virusului), fara sa influenteze procesele celulelor normale. Formula de structura:
CAS Number: 59277-89-3 SMILES : N1C(N)=Nc2n(COCCO)cnc2C1(=O) CHEM : 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]- MOL FOR: C8 H11 N5 O3 MOL WT : 225.21 Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.70 Log Kow (Exper. database match) = -1.56 Exper. Ref: KRISTL,A ET AL. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43): Boiling Pt (deg C): 565.83 (Adapted Stein & Brown method) Melting Pt (deg C): 243.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-015 (Modified Grain method) VP (Pa, 25 deg C) : 7.17E-013 (Modified Grain method) MP (exp database): 255 deg C Subcooled liquid VP: 1.73E-012 mm Hg (25 deg C, Mod-Grain method) : 2.31E-010 Pa (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.399e+004 log Kow used: -1.56 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1620 mg/L (22 deg C) Exper. Ref: KRISTL,A ET AL. (1993) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v1.00): Class(es) found: Imidazoles Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]: Bond Method : 3.18E-022 atm-m3/mole (3.22E-017 Pa-m3/mole) Group Method: Incomplete For Henry LC Comparison Purposes: User-Entered Henry LC: not entered Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]: HLC: 4.690E-020 atm-m3/mole (4.752E-015 Pa-m3/mole) VP: 5.38E-015 mm Hg (source: MPBPVP) WS: 3.4E+004 mg/L (source: WSKOWWIN) Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.56 (exp database) Log Kaw used: -19.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6618 Biowin2 (Non-Linear Model) : 0.5475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7986 (weeks ) Biowin4 (Primary Survey Model) : 3.8480 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4878 Biowin6 (MITI Non-Linear Model): 0.3134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1263 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.31E-010 Pa (1.73E-012 mm Hg) Log Koa (Koawin est ): 18.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+004 Octanol/air (Koa) model: 5.2E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.3661 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge-Pankow, Mackay avg) 1 (Koa method) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (KOCWIN v2.00): Koc : 10 L/kg (MCI method) Log Koc: 1.000 (MCI method) Koc : 0.485 L/kg (Kow method) Log Koc: -0.314 (Kow method) Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates (BCFBAF v3.00): Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt) Log Biotransformation Half-life (HL) = -2.2874 days (HL = 0.005159 days) Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8935) Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8935) log Kow used: -1.56 (expkow database) Volatilization from Water: Henry LC: 3.18E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.763E+018 hours (1.151E+017 days) Half-Life from Model Lake : 3.014E+019 hours (1.256E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.85e-009 3.24 1000 Water 30.6 360 1000 Soil 69.4 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 640 hr Yüklə 347,5 Kb. Dostları ilə paylaş:
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