Applications of API Process Simulation Pharmaceutical API Process

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Applications of API Process Simulation Pharmaceutical API Process Development and Design

Applications of API Process Simulation Pharmaceutical API Process Development and Design

Module Structure • Solvent replacement – Compare feed strategies

Module Structure • Solvent replacement – Compare feed strategies

Solvent replacement Typical example • Reaction carried out in solvent A • Boil-off part

Solvent replacement Typical example • Reaction carried out in solvent A • Boil-off part of solvent A • Replace with solvent B & carry-out second reaction step Evaporate A Solvent A Add B Solvent A & B Mix Evaporate Mix Repeat Design Issues: How many steps & How much to boil off each step?

Solvent replacement (contd. ) Reaction Product In Methanol Replace Methanol With Ethyl Acetate Required

Solvent replacement (contd. ) Reaction Product In Methanol Replace Methanol With Ethyl Acetate Required final Methanol mass Fraction ≤ 0. 01 Optimal feed profile?

Solvent replacement (contd. ) Single stage Batch distillation Temperature Profile of bulk Composition Profile

Solvent replacement (contd. ) Single stage Batch distillation Temperature Profile of bulk Composition Profile of bulk

Example 3: Feed Profiles For Solvent Switching (see handout for detailed process description)

Example 3: Feed Profiles For Solvent Switching (see handout for detailed process description)

Balance Volumes 1. 2. 3. 4. Bulk liquid Heating fluid Header tank Vapor

Balance Volumes 1. 2. 3. 4. Bulk liquid Heating fluid Header tank Vapor

Model Variables Transfer rate of solvent Mass transfer coerfficient Transfer area per unit volume

Model Variables Transfer rate of solvent Mass transfer coerfficient Transfer area per unit volume Concentration of solvent in bulk phase Partition coefficient Vapor pressure of solvent Antoine equation constants for solvent Temperature of vapor phase

Mass Transfer Equations (Antoine Equation) (UNIFAC Method)

Mass Transfer Equations (Antoine Equation) (UNIFAC Method)

Feed Profile – Fed Batch Volume Vmax Vmin Time

Feed Profile – Fed Batch Volume Vmax Vmin Time

Feed Profile – Put and Take Vmax Volume Vmin Time

Feed Profile – Put and Take Vmax Volume Vmin Time

Dyno. Chem Model Summary • Components – Activity coefficients calculated using group contribution method

Dyno. Chem Model Summary • Components – Activity coefficients calculated using group contribution method (UNIFAC) – new_solvent • MW=60. 096, groups=2 CH 3+1 CH+1 OH – old_solvent • MW=103. 13, groups=2 CH 3+1 CH 3 COO

Dyno. Chem Model Summary • Process definition (statements) – Phase bulk liquid – Phase

Dyno. Chem Model Summary • Process definition (statements) – Phase bulk liquid – Phase vapor – Mass transfer vapor with bulk liquid • Vapor pressure calculated using Antoine equation • Activity coefficients calculated using UNIFAC method – Remove off gas from vapor

Dyno. Chem Model Summary • Process definition (statements) – Heat bulk liquid with jacket

Dyno. Chem Model Summary • Process definition (statements) – Heat bulk liquid with jacket – Phase header tank – Transfer to bulk liquid from header tank – Calculate feed rate • Control algorithm for different feed strategies

Dyno. Chem Model Summary • Scenarios (initial values and parameters) – Bulk liquid: Initial

Dyno. Chem Model Summary • Scenarios (initial values and parameters) – Bulk liquid: Initial temperature, old_solvent – – mass, density, specific heat Feed tank: Temperature, new_solvent mass, density, specific heat Jacket: Temperature difference, flow, specific heat, UA Vapor: Pressure Feed profile control algorithm parameters

Simulation Results

Simulation Results

Simulation Results

Simulation Results

Simulation Results

Simulation Results

Simulation Results

Simulation Results