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Table 2 Comparison of experimental and Mat-CHN recalculated %w/w of each component

From: Mat-CHN software for drug substance titrations in discovery and development

MAT-CHN - Molecular weight of the complete structure: 633.052084 g.mol−1
Components Mat-CHN Mw (g mol− 1) Mat-CHN Nb of moles calculated %w/w re-calculated Experimental %w/w Δ (% recalculated −% experimental)
Chloride 35.452790 0.999954722 5.600042344 5.6 4.23435E−05
Water 18.015324 0.843357849 2.400018147 2.4 1.81472E−05
Benzene (C6H6) 78.112362 6.48355E−06 8.00006E−05 0.00008 6.04907E−10
Sodium sulfate (Na2SO4) 142.043860 0.053481245 1.200009074 1.2 9.07361E−06
Des-Cl impurity (C25H26N8O4) 502.527818 0.006298725 0.500003781 0.5 3.78067E−06
Ethanol (C2H6O) 46.068672 2.74832E−05 0.000200002 0.0002 1.51227E−09
Ammonium (NH4 +) 18.038535 0.256191268 0.73000552 0.73 5.51978E−06
Acetate (CH3COO −) 59.044261 0.25732162 2.400018147 2.4 1.81472E−05
Calcium (Ca 2+) 40.078400 0.063181851 0.400003025 0.4 3.02454E−06
Carbonate (CO3 2−) 60.009070 0.063296119 0.600004537 0.6 4.5368E−06
Pentane (C5H12) 72.149264 5.70327E−06 6.50005E−05 0.000065 4.91487E−10
Di-Cl impurity (C25H24N8O4Cl2) 571.417504 0.007755097 0.700005293 0.7 5.29294E−06
Cupper II (Cu 2+) 63.546300 1.99243E−06 2.00002E−05 0.00002 1.51227E−10
Iodide (I −) 126.904473 3.99076E−06 8.00006E−05 0.00008 6.04907E−10
Para-toluene sulfonate (C7H8O3S −) 171.195979 0.012942471 0.350002646 0.35 2.64647E−06
Potassium (K +) 39.098300 0.012953133 0.080000605 0.08 6.04907E−07
Ethyl acetate (C4H8O2) 88.105556 0.000215556 0.003000023 0.003 2.2684E−08
Magnesium sulfate (MgSO4) 120.369380 0.002629642 0.050000378 0.05 3.78067E−07
Methylene chloride (CH2Cl2) 84.932254 6.7083E−05 0.000900007 0.0009 6.80521E−09
Zinc fumarate (ZnC4H2O4) 179.438734 0.000141119 0.00400003 0.004 3.02454E−08