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Walther H Wernsdorfer - One of the best experts on this subject based on the ideXlab platform.
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A RANDOMIZED, DOUBLE-BLIND, COMPARATIVE TRIAL OF A NEW ORAL COMBINATION OF ARTEMETHER AND Benflumetol (CGP 56697) WITH
2015Co-Authors: The Treatment, Sornchai Looareesuwan, Walther H Wernsdorfer, Polrat Wilairatana, Watcharee Chokejindachai, K Chalermrut, Of Acute, Plasmodium Falciparum, B GemperliAbstract:Abstract. CGP 56697, a new oral fixed combination of artemether and Benflumetol, was tested in a double-blinded, randomized trial in 252 adult patients treated either with CGP 56697 (4 3 4 tablets each containing 20 mg of artemether and 120 mg of Benflumetol, given at 0, 8, 24, and 48 hr), or with mefloquine (three tablets of 250 mg at initial diagnosis, followed by two tablets of 250 mg at 8 hr). Baseline data of the two groups were comparable. The 28-day cure rate with CGP 56697 was lower than with mefloquine (69.3 % versus 82.4%; P 5 0.002). However, CGP 56697 was more effective than mefloquine in parasite clearance time (43 hr versus 66 hr; P, 0.001) fever clearance time (32 hr versus 54 hr; P, 0.005), and gametocyte clearance time (152 hr versus 331 hr; P, 0.001). This study revealed that CGP 56697 is effective against multidrug-resistant Plasmodium falciparum malaria in Thailand, but higher doses will probably be needed to improve the cure rate. Each year an estimated 300 million to 500 million cases of malaria occur in the tropics, with between 1.5 million and 2.7 million resultant deaths.1 It is estimated that this figure will increase to seven million should quinine-resistant forms spread from Southeast Asia.2 Since 1981, malaria has caused between 20 million and 40 million deaths compared with 2.
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pharmacodynamic interaction between lumefantrine and desbutyl Benflumetol in plasmodium falciparum in vitro
Wiener Klinische Wochenschrift, 2010Co-Authors: Alexander Leeb, Gunther Wernsdorfer, Wichai Satimai, Ursula Wiedermann, Kanungnit Congpuong, Walther H WernsdorferAbstract:The pharmacodynamic interaction between lumefantrine and monodesbutyl-Benflumetol has been investigated in 44 fresh isolates of patients with a Plasmodium falciparum infection from the region of Mae Sot (Thailand). Both substances proved to be effective against parasite maturation within the test concentration range, with monodesbutyl-Benflumetol being effective at a lower concentration than lumefantrine. Synergism between the two substances was evaluated with a combination of lumefantrine and monodesbutyl-Benflumetol at a ratio of 4.25:1. The geometric mean values for complete inhibition of schizont maturation were 1035.7 nM for lumefantrine, 655 nM for monodesbutyl-Benflumetol and 222.5 nM for the combination of both. An analysis for interaction according to the method of Berenbaum indicates a moderate synergism at the IC50, which gets stronger with increasing ICs and reaches the highest level at the IC99. The geometric mean of the sums of the FIC50 is 0.73, of the FIC90 it is 0.37 and of the FIC99 it is 0.25.
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synergism between monodesbutyl Benflumetol and artemisinin in plasmodium falciparum in vitro
Wiener Klinische Wochenschrift, 2008Co-Authors: Gernot Muller, Walther H Wernsdorfer, Gunther Wernsdorfer, Jeeraphat Sirichaisinthop, Peter Starzengruber, Kanungnit CongpuongAbstract:The sensitivity to artemisinin, monodesbutyl-Benflumetol (DBB) and a 1:1 m/m combination of the two compounds was successfully investigated on 34 fresh isolates of Plasmodium falciparum. On a molar basis the combination was most active, followed by DBB and artemisinin. The geometric mean concentrations effecting full inhibition (GMCOC) were 49.25 nM for the combination, 279.12 nM for DBB, and 494.05 for artemisinin. The difference between the efficacy of the combination and that of its components was highly significant. Interaction between artemisinin and DBB showed moderate synergism at the EC50 and strong synergism at EC90 and EC99. The individual parasite isolates showed a significant inverse correlation between the ECs and the degree of synergism. Positive specific pharmacodynamic interaction was therefore most marked in isolates with reduced sensitivity against artemisinin and DBB.
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interaction between lumefantrine and monodesbutyl Benflumetol in plasmodium falciparum in vitro
Wiener Klinische Wochenschrift, 2008Co-Authors: Peter Starzengruber, Walther H Wernsdorfer, Gunther Wernsdorfer, Jeeraphat Sirichaisinthop, Herwig Kollaritsch, Kanungnit CongpuongAbstract:The pharmacodynamic interaction between lumefantrine and its monodesbutyl analogue (DBB) has been investigated in 35 fresh isolates of Plasmodium falciparum. Both compounds showed highly significant activity correlation. The geometric mean values for complete inhibition of schizont maturation (GMCOC) were 536,8 nM for lumefantrine, 246.0 nM for DBB, 235,5 nM for LUM-DBB 999:1, and 155,2 nM for LUM-DBB 995:5, with significant activity differences between lumefantrine and DBB as well as the LUM-DBB combinations. For the combination of lumefantrine and DBB 995:5 the sums of the fractional inhibitory concentrations according to Berenbaum (SFIC) indicated marked synergism, the intensity of interaction rising with the effective inhibitory concentrations.
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pharmacodynamic interaction between monodesbutyl Benflumetol and artemisinin as well as proguanil in plasmodium falciparum in vitro
Wiener Klinische Wochenschrift, 2008Co-Authors: Jens Raffelsberger, Walther H Wernsdorfer, Gunther Wernsdorfer, Jeeraphat Sirichaisinthop, Herwig Kollaritsch, Kanungnit CongpuongAbstract:The sensitivity of Plasmodium falciparum against artemisinin, monodebutyl-Benflumetol (DBB) and a 1:3 m/m combination of both compounds was assessed in 51 fresh parasite isolates. Although a comparison between fully inhibitory concentrations (GMCOC) of artemisinin alone (63.33 nM), DBB alone (50.15 nM) and the combination (23.92 nM) indicated significant synergism between artemisinin and DBB, this was less evident when comparing the log-probit regressions. Moreover, the geometric mean values of the fractional inhibitory concentrations (SFIC) showed a rising tendency with increasing EC level. In a study comprising 24 fresh isolates of P. falciparum, the interaction between DBB and proguanil was explored with a 3:1 m/m combination of both compounds. Proguanil alone showed weak blood schizontocidal activity. The log-probit regressions indicated higher activity of the combination as compared to DBB alone. The SFIC values indicated moderate synergism between DBB and proguanil that could be an advantage in an eventual therapeutic and prophylactic use of DBB.
Insa Gathmann - One of the best experts on this subject based on the ideXlab platform.
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the comparative efficacy and tolerability of cgp 56697 artemether lumefantrine versus halofantrine in the treatment of uncomplicated falciparum malaria in travellers returning from the tropics to the netherlands and france
International Journal of Antimicrobial Agents, 1999Co-Authors: Michiel A Van Agtmael, Olivier Bouchaud, D Malvy, Jean Delmont, M Danis, Stephane Barette, Claude Gras, Jacques Bernard, Jeanetienne Touze, Insa GathmannAbstract:Abstract CGP 56697 (Riamet™) is a new oral anti-malarial drug composed of artemether and lumefantrine (Benflumetol) which combines the fast, short-acting artemether for rapid parasite clearance with the prolonged action of lumefantrine for intended radical cure. In this double-blind, comparative trial, the efficacy and tolerability of CGP 56697, given as a course of 4×4 tablets over 48 h, was compared to halofantrine, given as 3×2 tablets over 12 h with a second course 1 week later. Patients (mostly non-immune) with acute, uncomplicated Plasmodium falciparum infection were randomly assigned to either CGP 56697 ( n =51) or halofantrine ( n =52). CGP 56697 proved superior with respect to parasite clearance time (median 32 vs. 48 h, P P P =0.835). However, a 28-day cure rate of 82% was observed for CGP 56697 and 100% for halofantrine. Significant QTc prolongations (>30 ms) were seen 6–12 h after halofantrine intake but not after CGP 56697 intake. CGP 56697 is an effective, well-tolerated treatment for uncomplicated falciparum malaria but for this dosing regimen the recrudescence rate is unacceptably high (18%). For travellers contracting malaria abroad, we propose a six-dose regimen of CGP 56697 over 3 days.
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efficacy of six doses of artemether lumefantrine Benflumetol in multidrug resistant plasmodium falciparum malaria
American Journal of Tropical Medicine and Hygiene, 1999Co-Authors: Michele Van Vugt, Francois Nosten, Insa Gathmann, Alan Brockman, B Gemperli, Christine Luxemburger, Polrat Wilairatana, Nicholas J. White, L Phaipun, Sornchai LooareesuwanAbstract:The new oral fixed combination artemether-lumefantrine (CGP 56697) has proved to be an effective and well-tolerated treatment of multi-drug resistant Plasmodium falciparum malaria, although cure rates using the four-dose regimen have been lower than with the currently recommended alternative of artesunate-mefloquine. Two six-dose schedules (total adult dose = 480 mg of artemether and 2,880 mg of lumefantrine) were therefore compared with the previously used four-dose regimen (320 mg of artemether and 1,920 mg of lumefantrine) in a double-blind trial involving 359 patients with uncomplicated multidrug-resistant falciparum malaria. There were no differences between the three treatment groups in parasite and fever clearance times, and reported adverse effects. The two six-dose regimens gave adjusted 28-day cure rates of 96.9% and 99.12%, respectively, compared with 83.3% for the four-dose regimen (P < 0.001). These six-dose regimens of artemether-lumefantrine provide a highly effective and very well-tolerated treatment for multidrug-resistant falciparum malaria.
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a randomized double blind comparative trial of a new oral combination of artemether and Benflumetol cgp 56697 with mefloquine in the treatment of acute plasmodium falciparum malaria in thailand
American Journal of Tropical Medicine and Hygiene, 1999Co-Authors: Sornchai Looareesuwan, Walther H Wernsdorfer, Insa Gathmann, B Gemperli, Polrat Wilairatana, Watcharee Chokejindachai, K Chalermrut, Catherine RoyceAbstract:CGP 56697, a new oral fixed combination of artemether and Benflumetol, was tested in a double-blinded, randomized trial in 252 adult patients treated either with CGP 56697 (4 x 4 tablets each containing 20 mg of artemether and 120 mg of Benflumetol, given at 0, 8, 24, and 48 hr), or with mefloquine (three tablets of 250 mg at initial diagnosis, followed by two tablets of 250 mg at 8 hr). Baseline data of the two groups were comparable. The 28-day cure rate with CGP 56697 was lower than with mefloquine (69.3% versus 82.4%; P = 0.002). However, CGP 56697 was more effective than mefloquine in parasite clearance time (43 hr versus 66 hr; P < 0.001) fever clearance time (32 hr versus 54 hr; P < 0.005), and gametocyte clearance time (152 hr versus 331 hr; P < 0.001). This study revealed that CGP 56697 is effective against multidrug-resistant Plasmodium falciparum malaria in Thailand, but higher doses will probably be needed to improve the cure rate.
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efficacy and safety of cgp 56697 artemether and Benflumetol compared with chloroquine to treat acute falciparum malaria in tanzanian children aged 1 5 years
Tropical Medicine & International Health, 1998Co-Authors: Christoph Hatz, Insa Gathmann, Robert P Mull, Salim Abdulla, David Schellenberg, Pascience Kibatala, Hanspeter Beck, Marcel Tanner, Catherine RoyceAbstract:A randomized, open trial involving 260 Tanzanian children, aged 1–5 years, with acute Plasmodium falciparum malaria was conducted to evaluate the efficacy of the combination antimalarial CGP 56697 (artemether and Benflumetol), and to compare it with chloroquine, the standard drug used for malaria treatment in the Kilombero area. Children who had received rescue medication within the first 48 h or had a negative slide at the same time were excluded. Seven-day parasitological cure rates were 94% (95% CI 88–97.5) for CGP 56697 and 35.4% (95% CI 25.9–45.8) for chloroquine. Using the same definition, the 14-day parasitological cure rates were 86.4% (95% CI 78.5–92.2) for CGP 56697 and 10.3% (95% CI 5.1–18.1) for chloroquine. Gametocytes were more effectively suppressed by CGP 56697 than by chloroquine. There were no major adverse events with either drug. CGP 56697 is highly efficacious against P. falciparum in this area of Tanzania. The study contributes to the discussion on treatment strategies, particularly whether chloroquine may still fulfil its role as first-line drug in an area of high malaria transmission and very high levels of chloroquine resistance.
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randomized comparison of artemether Benflumetol and artesunate mefloquine in treatment of multidrugresistant falciparum malaria
Antimicrobial Agents and Chemotherapy, 1998Co-Authors: Sornchai Looareesuwan, Insa Gathmann, M Van Vugt, Alan Brockman, B Gemperli, Christine Luxemburger, Catherine Royce, Thra Slight, N J WhiteAbstract:An open, randomized comparison of artemether-Benflumetol (CGP 56 697; Novartis) with artesunate-mefloquine was conducted in 617 patients with acute uncomplicated multidrug-resistant falciparum malaria on the western border of Thailand. Both treatments rapidly and reliably cleared fever and parasitemia, and there was no significant difference in the initial therapeutic response parameters. Parasite genotyping was used to distinguish recrudescences from new infections. The 63-day cure rate for artesunate-mefloquine (94%) was significantly higher than the cure rate for artemether-Benflumetol (81%) (P < 0.001). Both regimens were well tolerated. Nausea, vomiting, dizziness, sleep disorders, and other neurological side effects were between two and four times more common in the artesunate-mefloquine group than in the artemether-Benflumetol group (P < 0.001). Artemether-Benflumetol is effective and very well tolerated in the treatment of multidrug-resistant falciparum malaria. A higher dose than that used in the present study may improve efficacy.
Sornchai Looareesuwan - One of the best experts on this subject based on the ideXlab platform.
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A RANDOMIZED, DOUBLE-BLIND, COMPARATIVE TRIAL OF A NEW ORAL COMBINATION OF ARTEMETHER AND Benflumetol (CGP 56697) WITH
2015Co-Authors: The Treatment, Sornchai Looareesuwan, Walther H Wernsdorfer, Polrat Wilairatana, Watcharee Chokejindachai, K Chalermrut, Of Acute, Plasmodium Falciparum, B GemperliAbstract:Abstract. CGP 56697, a new oral fixed combination of artemether and Benflumetol, was tested in a double-blinded, randomized trial in 252 adult patients treated either with CGP 56697 (4 3 4 tablets each containing 20 mg of artemether and 120 mg of Benflumetol, given at 0, 8, 24, and 48 hr), or with mefloquine (three tablets of 250 mg at initial diagnosis, followed by two tablets of 250 mg at 8 hr). Baseline data of the two groups were comparable. The 28-day cure rate with CGP 56697 was lower than with mefloquine (69.3 % versus 82.4%; P 5 0.002). However, CGP 56697 was more effective than mefloquine in parasite clearance time (43 hr versus 66 hr; P, 0.001) fever clearance time (32 hr versus 54 hr; P, 0.005), and gametocyte clearance time (152 hr versus 331 hr; P, 0.001). This study revealed that CGP 56697 is effective against multidrug-resistant Plasmodium falciparum malaria in Thailand, but higher doses will probably be needed to improve the cure rate. Each year an estimated 300 million to 500 million cases of malaria occur in the tropics, with between 1.5 million and 2.7 million resultant deaths.1 It is estimated that this figure will increase to seven million should quinine-resistant forms spread from Southeast Asia.2 Since 1981, malaria has caused between 20 million and 40 million deaths compared with 2.
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pharmacokinetics and pharmacodynamics of lumefantrine Benflumetol in acute falciparum malaria
Antimicrobial Agents and Chemotherapy, 2000Co-Authors: Farkad Ezzet, Francois Nosten, Michele Van Vugt, Sornchai LooareesuwanAbstract:The objective of this study was to conduct a prospective population pharmacokinetic and pharmacodynamic evaluation of lumefantrine during blinded comparisons of artemether-lumefantrine treatment regimens in uncomplicated multidrug-resistant falciparum malaria. Three combination regimens containing an average adult lumefantrine dose of 1,920 mg over 3 days (four doses) (regimen A) or 2,780 mg over 3 or 5 days (six doses) (regimen B or C, respectively) were given to 266 Thai patients. Detailed observations were obtained for 51 hospitalized adults, and sparse data were collected for 215 patients of all ages in a community setting. The population absorption half-life of lumefantrine was 4.5 h. The model-based median (5th and 95th percentiles) peak plasma lumefantrine concentrations were 6.2 (0.25 and 14.8) μg/ml after regimen A, 9.0 (1.1 and 19.8) μg/ml after regimen B, and 8 (1.4 and 17.4) μg/ml after regimen C. During acute malaria, there was marked variability in the fraction of drug absorbed by patients (coefficient of variation, 150%). The fraction increased considerably and variability fell with clinical recovery, largely because food intake was resumed; taking a normal meal close to drug administration increased oral bioavailability by 108% (90% confidence interval, 64 to 164) (P, 0.0001). The higher-dose regimens (B and C) gave 60 and 100% higher areas under the concentration-time curves (AUC), respectively, and thus longer durations for which plasma lumefantrine concentrations exceeded the putative in vivo MIC of 280 μg/ml (median for regimen B, 252 h; that for regimen C, 298 h; that for regimen A, 204 h [P, 0.0001]) and higher cure rates. Lumefantrine oral bioavailability is very dependent on food and is consequently poor in acute malaria but improves markedly with recovery. The high cure rates with the two six-dose regimens resulted from increased AUC and increased time at which lumefantrine concentrations were above the in vivo MIC.
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efficacy of six doses of artemether lumefantrine Benflumetol in multidrug resistant plasmodium falciparum malaria
American Journal of Tropical Medicine and Hygiene, 1999Co-Authors: Michele Van Vugt, Francois Nosten, Insa Gathmann, Alan Brockman, B Gemperli, Christine Luxemburger, Polrat Wilairatana, Nicholas J. White, L Phaipun, Sornchai LooareesuwanAbstract:The new oral fixed combination artemether-lumefantrine (CGP 56697) has proved to be an effective and well-tolerated treatment of multi-drug resistant Plasmodium falciparum malaria, although cure rates using the four-dose regimen have been lower than with the currently recommended alternative of artesunate-mefloquine. Two six-dose schedules (total adult dose = 480 mg of artemether and 2,880 mg of lumefantrine) were therefore compared with the previously used four-dose regimen (320 mg of artemether and 1,920 mg of lumefantrine) in a double-blind trial involving 359 patients with uncomplicated multidrug-resistant falciparum malaria. There were no differences between the three treatment groups in parasite and fever clearance times, and reported adverse effects. The two six-dose regimens gave adjusted 28-day cure rates of 96.9% and 99.12%, respectively, compared with 83.3% for the four-dose regimen (P < 0.001). These six-dose regimens of artemether-lumefantrine provide a highly effective and very well-tolerated treatment for multidrug-resistant falciparum malaria.
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a randomized double blind comparative trial of a new oral combination of artemether and Benflumetol cgp 56697 with mefloquine in the treatment of acute plasmodium falciparum malaria in thailand
American Journal of Tropical Medicine and Hygiene, 1999Co-Authors: Sornchai Looareesuwan, Walther H Wernsdorfer, Insa Gathmann, B Gemperli, Polrat Wilairatana, Watcharee Chokejindachai, K Chalermrut, Catherine RoyceAbstract:CGP 56697, a new oral fixed combination of artemether and Benflumetol, was tested in a double-blinded, randomized trial in 252 adult patients treated either with CGP 56697 (4 x 4 tablets each containing 20 mg of artemether and 120 mg of Benflumetol, given at 0, 8, 24, and 48 hr), or with mefloquine (three tablets of 250 mg at initial diagnosis, followed by two tablets of 250 mg at 8 hr). Baseline data of the two groups were comparable. The 28-day cure rate with CGP 56697 was lower than with mefloquine (69.3% versus 82.4%; P = 0.002). However, CGP 56697 was more effective than mefloquine in parasite clearance time (43 hr versus 66 hr; P < 0.001) fever clearance time (32 hr versus 54 hr; P < 0.005), and gametocyte clearance time (152 hr versus 331 hr; P < 0.001). This study revealed that CGP 56697 is effective against multidrug-resistant Plasmodium falciparum malaria in Thailand, but higher doses will probably be needed to improve the cure rate.
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No evidence of cardiotoxicity during anti-malarial treatment with artemether-lumefantrine
1999Co-Authors: M Van Vugt, Farkad Ezzet, Sornchai Looareesuwan, F. Nosten, I. Gathmann, P. Wilairatana, N J WhiteAbstract:Abstract. Artemether-lumefantrine is a new fixed antimalarial combination effective against multidrug-resistant falciparum malaria. A prospective electrocardiographic study was conducted in 150 patients receiving artemether-lumefantrine and 50 treated with artesunate-mefloquine. There was no evidence for clinically significant changes in the electrocardiographic intervals and in particular no relationship between plasma concentrations of lumefantrine and QTc prolongation. Artemether-lumefantrine does not have significant cardiac effects at therapeutic doses. Artemether and lumefantrine (Benflumetol) is a new com-bination effective against multidrug-resistant falciparum ma-laria. Lumefantrine is a racemic fluorene derivative with the chemical name 2-dibutylamino-1-[2,7-dichloro-9-(4-chloro-benzylidene)-9H-fluoren-4-yl]-ethanol. It conforms structur-ally, to the aryl-amino alcohol group of antimalarials in-cluding quinine, mefloquine, and halofantrine. Other anti-malarials notably quinine, and to a greater extent quinidine and halofantrine, are known to prolong ventricular repolar-ization reflected in prolongation of the electrocardiographi
Gaoliang Jiang - One of the best experts on this subject based on the ideXlab platform.
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solubility determination model evaluation hansen solubility parameter molecular simulation and thermodynamic properties of Benflumetol in four binary solvent mixtures from 278 15 k to 323 15 k
Journal of Molecular Liquids, 2021Co-Authors: Jiao Sha, Zidan Cao, Yameng Wan, Renren Sun, Gaoliang Jiang, Xiaoqing Yang, Huimin Niu, Baozeng RenAbstract:Abstract By means of the laser dynamic method, the saturation solubility of Benflumetol (BFL) in four binary mixtures ((ethyl acetate (EAC), n-propyl acetate (NPAC), n-butyl acetate (NBAC) and n-amyl acetate (NAAC)) + methanol (MtOH)) was achieved at temperatures from 278.15 K to 323.15 K and ambient pressure (p = 0.1 MPa). The solubility values (mole fraction) of BFL in above four binary mixed solvents increased as temperature elevated and obeyed the decreasing tendency with the decrease of the mass fraction of the positive solvent (EAC, NPAC, NBAC and NAAC) at a certain temperature. The Hansen solubility parameter provided a reasonable interpretation for the BFL solubility in 4 binary solvent mixtures. Then, the analysis of intermolecular interactions of solute and binary mixed solvents utilizing RDF obtained utilizing MD simulation show that the order of solute-solvent interactions and solvent-solvent interactions are both closely related to the order of the saturation solubility of BFL in binary mixed solvents researched. The saturation solubility of BFL gained through experiments was fitted by the use of five models namely modified Apelblat, λh, Jouyban-Acree, Ma and Sun. Correlation resulted that the modified Apelblat model and λh model gave much lower relative average deviations than the other models for the 4 binary mixed solvents researched. Finally, the derived apparent thermodynamic parameters (ΔsolG°, ΔsolH°, ΔsolS° ζH, ζTS) resulted in terms of the Van't Hoff equation show an entropy-driven, endothermic and spontaneous process of dissolution of BFL in chosen mixed solvents, and the main contribution of ΔsolG° comes from the positive ΔsolH°.
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Solubility determination, model evaluation, Hansen solubility parameter and thermodynamic properties of Benflumetol in pure alcohol and ester solvents
The Journal of Chemical Thermodynamics, 2021Co-Authors: Jiao Sha, Zibo Huang, Zidan Cao, Yameng Wan, Renren Sun, Xiaoqing Yang, Gaoliang JiangAbstract:Abstract The equilibrium solubility and thermodynamic properties of Benflumetol in methanol, ethanol, n-propanol, n-butanol, n-pentanol, n-hexanol, n-heptanol, n-octanol, methyl acetate, ethyl acetate, n-propyl acetate, n-butyl acetate and n-pentyl acetate were reported. Solubility determinations were performed through the laser monitoring method at T = (278.15–323.15) K and p = 101.3 kPa. It is found that the mole fraction solubility of Benflumetol increases apparently with the augmented experimental temperature. In addition, the solubility of Benflumetol in all ester solvents is greater than that in alcohol solvents. The maximum mole fraction solubility of Benflumetol is obtained in n-pentyl acetate (4.061 × 10−2, T = 323.15 K), and the minimum mole fraction solubility of Benflumetol is obtained in methanol (1.341 × 10−5, T = 278.15 K). The Hansen solubility parameter for Benflumetol as well as selected solvents was summarized to analyse the probabilities of miscibility between solute and solvents. The analysis consequence shows that the miscibility of Benflumetol with selected solvents is caused by a combination of factors. All recorded solubility of Benflumetol were regressed by λh model, modified Apleblat model, two-Suffix Margules model, NRTL model and UNIQUAC model. By comparison, it can be found that the average ARD and 104 RMSD of the modified Apelblat model and NRTL model are smaller than the other three models, indicating that these two moedls are more suitable for correlating the solubility data. In addition, the apparent thermodynamic properties of Benflumetol in all neat solvents were calculated and investigated by the Van't Hoff equation. The results illustrated that the dissolution process of Benflumetol is an entropy-driven endothermic process.
Jiao Sha - One of the best experts on this subject based on the ideXlab platform.
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solubility determination model evaluation hansen solubility parameter molecular simulation and thermodynamic properties of Benflumetol in four binary solvent mixtures from 278 15 k to 323 15 k
Journal of Molecular Liquids, 2021Co-Authors: Jiao Sha, Zidan Cao, Yameng Wan, Renren Sun, Gaoliang Jiang, Xiaoqing Yang, Huimin Niu, Baozeng RenAbstract:Abstract By means of the laser dynamic method, the saturation solubility of Benflumetol (BFL) in four binary mixtures ((ethyl acetate (EAC), n-propyl acetate (NPAC), n-butyl acetate (NBAC) and n-amyl acetate (NAAC)) + methanol (MtOH)) was achieved at temperatures from 278.15 K to 323.15 K and ambient pressure (p = 0.1 MPa). The solubility values (mole fraction) of BFL in above four binary mixed solvents increased as temperature elevated and obeyed the decreasing tendency with the decrease of the mass fraction of the positive solvent (EAC, NPAC, NBAC and NAAC) at a certain temperature. The Hansen solubility parameter provided a reasonable interpretation for the BFL solubility in 4 binary solvent mixtures. Then, the analysis of intermolecular interactions of solute and binary mixed solvents utilizing RDF obtained utilizing MD simulation show that the order of solute-solvent interactions and solvent-solvent interactions are both closely related to the order of the saturation solubility of BFL in binary mixed solvents researched. The saturation solubility of BFL gained through experiments was fitted by the use of five models namely modified Apelblat, λh, Jouyban-Acree, Ma and Sun. Correlation resulted that the modified Apelblat model and λh model gave much lower relative average deviations than the other models for the 4 binary mixed solvents researched. Finally, the derived apparent thermodynamic parameters (ΔsolG°, ΔsolH°, ΔsolS° ζH, ζTS) resulted in terms of the Van't Hoff equation show an entropy-driven, endothermic and spontaneous process of dissolution of BFL in chosen mixed solvents, and the main contribution of ΔsolG° comes from the positive ΔsolH°.
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Solubility determination, model evaluation, Hansen solubility parameter and thermodynamic properties of Benflumetol in pure alcohol and ester solvents
The Journal of Chemical Thermodynamics, 2021Co-Authors: Jiao Sha, Zibo Huang, Zidan Cao, Yameng Wan, Renren Sun, Xiaoqing Yang, Gaoliang JiangAbstract:Abstract The equilibrium solubility and thermodynamic properties of Benflumetol in methanol, ethanol, n-propanol, n-butanol, n-pentanol, n-hexanol, n-heptanol, n-octanol, methyl acetate, ethyl acetate, n-propyl acetate, n-butyl acetate and n-pentyl acetate were reported. Solubility determinations were performed through the laser monitoring method at T = (278.15–323.15) K and p = 101.3 kPa. It is found that the mole fraction solubility of Benflumetol increases apparently with the augmented experimental temperature. In addition, the solubility of Benflumetol in all ester solvents is greater than that in alcohol solvents. The maximum mole fraction solubility of Benflumetol is obtained in n-pentyl acetate (4.061 × 10−2, T = 323.15 K), and the minimum mole fraction solubility of Benflumetol is obtained in methanol (1.341 × 10−5, T = 278.15 K). The Hansen solubility parameter for Benflumetol as well as selected solvents was summarized to analyse the probabilities of miscibility between solute and solvents. The analysis consequence shows that the miscibility of Benflumetol with selected solvents is caused by a combination of factors. All recorded solubility of Benflumetol were regressed by λh model, modified Apleblat model, two-Suffix Margules model, NRTL model and UNIQUAC model. By comparison, it can be found that the average ARD and 104 RMSD of the modified Apelblat model and NRTL model are smaller than the other three models, indicating that these two moedls are more suitable for correlating the solubility data. In addition, the apparent thermodynamic properties of Benflumetol in all neat solvents were calculated and investigated by the Van't Hoff equation. The results illustrated that the dissolution process of Benflumetol is an entropy-driven endothermic process.