Convergent PMI Tool

PMI Calculator

Overview

The PMI calculator is a tool able to automatically calculate the Process Mass

Intensity (PMI) for a given single or multi-step chemical process. This tool is able to

accommodate both linear and convergent synthetic routes

This workbook is divided into the following worksheets:

Summary Table Worksheet:

This worksheet displays PMI results for the overall synthetic route (final product

PMI) and PMI results for each branch of a convergent synthesis (Fragments 1-3

PMI). The PMI for each individual step and the cumulative PMI (from step 1 to

each step in the synthesis) is reported

The entire Summary Table Worksheet self populates using data from other sheets.

There is never a need to enter any data on this worksheet and doing so may cause

this worksheet to function incorrectly

Final Product PMI Worksheet:

This worksheet displays the PMI results for the overall synthetic route (final product

PMI) and should be used for both linear and convergent synthesis. The PMI for

each individual step and the cumulative PMI (from step 1 to each step in the

synthesis) is reported

All data needed to complete the PMI calculation for a linear synthesis (up to 11

steps) or for the main branch of convergent synthesis should be entered in this

sheet

The Final Product PMI Worksheet consists of the following sections:

Final Product PMI Summary Table - This table displays the PMI results for the

linear synthesis or main branch of a convergent synthesis culminating in the PMI

results for the final product. This table self populates using data from tables below

and no data should be entered in this section. Doing so may cause this worksheet

to function incorrectly

Step 1-11 Input Tables - These 11 identical tables are used to enter the data

required for the PMI calculations. Each table should be filled out in the order the

step appears in a synthesis. Data for the first step should be input in table 1 and

each subsequent step should be entered in the following tables culminating with the

final step in the last table used (does not need to be table 11)

The step input tables are the only places within the PMI calculator where data

should be entered. Cells are color coded as follows:

Enter data in green cells only

Do not enter data in pink cell (they self populate)

Use dropdown menu in turquoise cells

White cells are for information onlyAssay Batch Size (input pure) and Assay Kg product (output pure) - These fields

are required for the calculation. Enter data in green cells.

Main Substrate - This field self populates using data from Assay Batch Size. Do

not overwrite pink cell. Doing so may cause this worksheet to function incorrectly

Fragment Substrates - Use these dropdown menus for branchpoints of convergent

synthesis. These direct the calculation to pull data from the three fragment PMI

worksheets. Choose the final step of the appropriate fragment. Enter the amount

of this fragments used in the green input cell.

Reagents, Solvents, Aqueous - Enter the amount of each of these components in

the green cells. Additional information (name, identity, etc.) can be entered in the

white cells

Step 1-11 Metrics Tables - These 11 identical tables display the step PMI and

cumulative PMI results. This table self populates using data from tables below and

no data should be entered in this section. Doing so may cause this worksheet to

function incorrectly

Step results are found in yellow cells

Cumulative results are found in orange cells

Fragment 1-3 Worksheets:

These worksheets display PMI results for additional braches (or fragments) of a

convergent synthetic route. They function identically to the Final Product PMI

Worksheet

It is important to use the dropdown menu in the Final Product PMI worksheet to

direct the PMI calculation to the appropriate fragment and step at each branch point

for convergent synthesis. Convergent synthesis of each fragment as well as

doubly or triply convergent synthesis are all supported by this tool. See schemes

for examples.

Basic Example

This worksheet shows an example PMI calculation for a simple 2 step synthesis.

Special Situations

Linear Synthesis with 11 steps or less - Complete only the Final Product PMI

worksheet sequentially beginning with the first step (see example on right)

Convergent Synthesis with up to 3 branches - Complete the Final Product PMI

worksheet for the main linear synthesis (up to 11 steps). Use the Fragment 1-3

worksheets for each branch in the synthesis. Be sure to link the final step of the

Fragment 1-3 worksheet to the appropriate step input table via the Fragment

Substrate dropdown menu. Up to 3 branches can be accommodated, and any

branch can be further branched (see example on right)

Linear Synthesis with 12 or more steps (up to 44) - Complete the Final Product PMI

worksheet for the final 11 steps of the synthesis. Use the Fragment 1 worksheet for

earlier steps in the sequence, treating them as a separate branch of the synthesis.

Be sure to link the final step of the Fragment 1 worksheet to the Step 1 input table

via the Fragment Substrate dropdown menu. Be sure to leave the assay batch size

field blank for this special case. Up to 44 steps can be accommodated using this

approach by repeating the process using the Fragment 2 and Fragment 3

worksheets (see example on right)

Using Solutions of Substrates or Products - It is recommended to count telescoped

transformations as a single step for ease of calculation. If this is not practical or

desired, it is important to carefully account for the solvent or aqueous component of

the resulting solution. For most situations, the solvent or water used to make the

solution should be included as a solvent or aqueous raw material in the step where

it is introduced. For the subsequent step of the telescope, this solvent or water

should not be counted again otherwise it will be double-counted in the cumulative

PMI results calculation. In all cases, the assay amount of the product and starting

material should be used in the Assay Batch Size (input pure) and Assay Kg product

(output pure), never the gross amounts, otherwise the calculation will be inaccurate

(see example on right)

Disclaimer: The ACS GCI Pharmaceutical Roundtable or American Chemical

Society does not guarantee the accuracy of the calculations and accepts no

responsibility for any consequences of use.

Disclaimer: The ACS GCI Pharmaceutical Roundtable or American Chemical

Society does not guarantee the accuracy of the calculations and accepts no

responsibility for any consequences of use.

Step Name/Number 1 2 3 4 5 6 7 8 9Mass Substrate (kg) 0 0 0 0 0 0 0 0 0

Mass Reagents (kg) 2 2700 0 0 0 0 0 0 0

Mass Solvents (kg) 10 10000 0 0 0 0 0 0 0

Mass Aqueous (kg) 5 10000 0 0 0 0 0 0 0

Step PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!

Step PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!

Step PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!

Step PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!

Step PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!

Cumulative PMI #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!

Cumulative PMI Substrate, Reagents, Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!

Cumulative PMI Substrates and Reagents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!

Cumulative PMI Solvents #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!

Cumulative PMI Water #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!


Mass Reagents (kg) 9 0 0 0 0 0 0 0 0

Mass Solvents (kg) 150 0 0 0 0 0 0 0 0

Mass Aqueous (kg) 0 0 0 0 0 0 0 0 0









Final Product - PMI Summary Table

NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is

recommended that the embedded cell references are still valid.

Fragment 1 - PMI Summary Table




Mass Reagents (kg) 0 0 0 0 0 0 0 0 0

Mass Solvents (kg) 45 0 0 0 0 0 0 0 0

Mass Aqueous (kg) 0 0 0 0 0 0 0 0 0












Mass Reagents (kg) 3 0 0 0 0 0 0 0 0

Mass Solvents (kg) 450 0 0 0 0 0 0 0 0

Mass Aqueous (kg) 600 0 0 0 0 0 0 0 0



















10 110 0

0 0

0 0

0 0

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10 110 0

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0 0

0 0

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#DIV/0! #DIV/0!

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0 0

0 0

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0 0

0 0

0 0

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Mass Reagents (kg) 2 2700 0 0 0 0 0 0 0

Mass Solvents (kg) 10 10000 0 0 0 0 0 0 0

Mass Aqueous (kg) 5 10000 0 0 0 0 0 0 0












NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still valid.

Value Units

Assay Batch Size (input pure) kg

Assay Kg product (output pure) kg

Raw Materials Physical Charge Units

Main Substrate (Enter only 1 substrate, prepopulated from assay batch size)

A 0.00 kg

Fragment Substrates (fill top down)

None kg

None kg

None kg

Reagents

K2CO3 2.00 kg

kg

kg

kg

kg

kg

kg

kg

kg

Solvents

CPME 10.0 kg

kg

kg

kg

kg

kg

kg

kg

kg

Aqueous

Brine Wash 5.0 kg

kg

kg

kg

kg

kg

kg

kg

kg

Mass Substrate (kg) 0

Mass Reagents (kg) 2

Mass Solvents (kg) 10Mass Aqueous (kg) 5

Step PMI #DIV/0!

Step PMI Substrate, Reagents, Solvents #DIV/0!

Step PMI Substrates and Reagents #DIV/0!

Step PMI Solvents #DIV/0!

Step PMI Water #DIV/0!

Cumulative PMI #DIV/0!

Cumulative PMI Substrate, Reagents, Solvents #DIV/0!

Cumulative PMI Substrates and Reagents #DIV/0!

Cumulative PMI Solvents #DIV/0!

Cumulative PMI Water #DIV/0!

Step 1 Input Table

Step 1 Metrics Table

Value Units




Main Substrate (Enter only 1 substrate)

B 0.00 kg


None kg

None kg

None kg

Reagents

Pd(OAc)2 50.00 kg

PPh3 150.00 kg

Cs2CO3 2500.00 kg

kg

kg

kg

kg

kg

kg

Solvents

DMF 10000.0 kg

kg

kg

kg

kg

kg

kg

kg

kg

Aqueous

Antisolvent 10000.0 kg

kg

kg

kg

kg

kg

kg

kg

kg




Step PMI #DIV/0!











Step 2 Input Table

Value Units





0.00 kg


None kg

None kg

None kg

Reagents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Solvents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Aqueous

kg

kg

kg

kg

kg

kg

kg

kg

kg




Step PMI #DIV/0!



Step PMI Solvents #DIV/0!Step PMI Water #DIV/0!







Step 3 Input Table

Value Units





0.00 kg


None kg

None kg

None kg

Reagents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Solvents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Aqueous

kg

kg

kg

kg

kg

kg

kg

kg

kg




Step PMI #DIV/0!











Step 4 Input Table

Value Units

Assay Batch Size kg

Assay Kg product kg



0.00 kg

Fragment Substrates

None kg

None kg

None kg

Reagents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Solvents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Aqueous

kg

kg

kg

kg

kg

kg

kg

kg

kg




Step PMI #DIV/0!











Step 5 Input Table

Value Units

Assay Batch Size kg

Assay Kg product kg



0.00 kg

Fragment Substrates

None kg

None kg

None kg

Reagents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Solvents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Aqueous

kg

kg

kg

kg

kg

kg

kg

kg

kg




Step PMI #DIV/0!Step PMI Substrate, Reagents, Solvents #DIV/0!



Step PMI Water #DIV/0!Cumulative PMI #DIV/0!





Step 6 Input Table


Value Units

Assay Batch Size kg

Assay Kg product kg



0.00 kg

Fragment Substrates

None kg

None kg

None kg

Reagents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Solvents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Aqueous

kg

kg

kg

kg

kg

kg

kg

kg

kg




Step PMI #DIV/0!










Step 7 Input Table


Value Units

Assay Batch Size kg

Assay Kg product kg



0.00 kg

Fragment Substrates

None kg

None kg

None kg

Reagents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Solvents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Aqueous

kg

kg

kg

kg

kg

kg

kg

kg

kg




Step PMI #DIV/0!










Step 8 Input Table


Value Units

Assay Batch Size kg

Assay Kg product kg



0.00 kg

Fragment Substrates

None kg

None kg

None kg

Reagents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Solvents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Aqueous

kg

kg

kg

kg

kg

kg

kg

kg

kg




Step PMI #DIV/0!











Step 9 Input Table

Value Units

Assay Batch Size kg

Assay Kg product kg



0.00 kg

Fragment Substrates

None kg

None kg

None kg

Reagents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Solvents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Aqueous

kg

kg

kg

kg

kg

kg

kg

kg

kg




Step PMI #DIV/0!










Step 10 Input Table


Value Units

Assay Batch Size kg

Assay Kg product kg



0.00 kg

Fragment Substrates

None kg

None kg

None kg

Reagents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Solvents

kg

kg

kg

kg

kg

kg

kg

kg

kg

Aqueous

kg

kg

kg

kg

kg

kg

kg

kg

kg




Step PMI #DIV/0!











Step 11 Input Table

10 110 0

0 0

0 0

0 0

#DIV/0! #DIV/0!

#DIV/0! #DIV/0!

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#DIV/0! #DIV/0!

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#DIV/0! #DIV/0!

#DIV/0! #DIV/0!

#DIV/0! #DIV/0!

#DIV/0! #DIV/0!





Step Name/Number 1Mass Substrate (kg) 0


Mass Solvents (kg) 150

Mass Aqueous (kg) 0

Step PMI #DIV/0!










Value

Assay Batch Size (input pure)

Assay Kg product (output pure)

Raw MaterialsPhysical

Charge


D 0.00

Fragment Substrates

None


Cummulative results are found in orange cells



Step 1 Input Table

None

None

Reagents

MeI 7.00

Na2CO3 2.30

Solvents

Acetone 50.0

EtOAc 20.0

Hexanes 80.0

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)

Mass Solvents (kg)Mass Aqueous (kg)

Step PMI

Step PMI Substrate, Reagents, Solvents

Step PMI Substrates and Reagents

Step PMI Solvents

Step PMI Water

Cumulative PMI

Cumulative PMI Substrate, Reagents, Solvents

Cumulative PMI Substrates and Reagents

Cumulative PMI Solvents

Cumulative PMI Water


Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI


Step 2 Input Table



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Step 3 Input Table

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI SolventsStep PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge Main Substrate (Enter only 1 substrate)

0.00

Fragment Substrates

None

None

None

Reagents

Solvents


Step 4 Input Table

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

Step 5 Input Table


None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI






Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMIStep PMI Substrate, Reagents, Solvents

Step 6 Input Table



Step PMI Solvents

Step PMI WaterCumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Step 7 Input Table

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents


Step 8 Input Table

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents


Step 9 Input Table

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Step 10 Input Table


Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents


Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Step 11 Input Table

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI






2 3 4 5 60 0 0 0 0

0 0 0 0 0

0 0 0 0 0

0 0 0 0 0

#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!










Units

kg

kg

Units

kg

kg

Do not enter data in pink cell (they self populate) Use dropdown menu in turquoise cells

Cummulative results are found in orange cells White cells are for information only



Step 1 Input Table

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

9

150

0

#DIV/0!

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kg

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kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!


Step 2 Input Table

#DIV/0!

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Step 3 Input Table

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

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Step 4 Input Table

kg

kg

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kg

0

0

0

0

#DIV/0!

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Step 5 Input Table


kg

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0

0

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#DIV/0!

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0

0

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#DIV/0!#DIV/0!

Step 6 Input Table


#DIV/0!

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#DIV/0!#DIV/0!

#DIV/0!

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#DIV/0!

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Step 7 Input Table

kg

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0

0

0

0

#DIV/0!

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Step 8 Input Table

kg

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kg

0

0

0

0

#DIV/0!

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#DIV/0!

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#DIV/0!

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kg

kg

Units

kg

kg

kg

kg


Step 9 Input Table

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

Step 10 Input Table


kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!


#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

Step 11 Input Table

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!


Disclaimer: The ACS GCI Pharmaceutical

Roundtable or American Chemical Society does not

guarantee the accuracy of the calculations and

accepts no responsibility for any consequences of

use.

7 8 9 100 0 0 0

0 0 0 0

0 0 0 0

0 0 0 0

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!



110

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!








Mass Aqueous (kg) 0

Step PMI #DIV/0!










Value

Assay Batch Size

Assay Kg product


Charge


F 0.00




NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the embedded cell references are still

valid.

Step 1 Input Table

Fragment Substrates

None

None

None

Reagents

H2SO4 0.30

Solvents

Toluene 45.0

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI






Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step 2 Input Table


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Step 3 Input Table

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI




Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge Main Substrate (Enter only 1 substrate)

0.00

Fragment Substrates

None

None

None

Reagents

Step 4 Input Table


Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

Step 5 Input Table


None

None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI






Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)




Step 6 Input Table


Step PMI Solvents






Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Step 7 Input Table

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents


Step 8 Input Table

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents


Step 9 Input Table

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value


Step 10 Input Table

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents


Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product


Charge


0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Step 11 Input Table

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI






2 3 4 5 60 0 0 0 0

0 0 0 0 0

0 0 0 0 0

0 0 0 0 0











Units

kg

kg

Units

kg





valid.

Step 1 Input Table

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

45

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!


Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

Step 2 Input Table


#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

Step 3 Input Table

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

Step 4 Input Table


kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

Step 5 Input Table


kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!


Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!#DIV/0!


Step 6 Input Table

#DIV/0!

#DIV/0!

#DIV/0!#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

Step 7 Input Table

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg


Step 8 Input Table

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg


Step 9 Input Table

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units


Step 10 Input Table

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!


#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

Step 11 Input Table

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!


Disclaimer: The ACS GCI

Pharmaceutical Roundtable or

American Chemical Society does not

guarantee the accuracy of the

calculations and accepts no

responsibility for any consequences of

use.

7 8 9 100 0 0 0

0 0 0 0

0 0 0 0

0 0 0 0

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!



valid.

110

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!



valid.






Mass Aqueous (kg) 600

Step PMI #DIV/0!










Value

Assay Batch Size

Assay Kg product

Raw Materials Physical Charge


H 0.00



Step 1 Input Table



Fragment Substrates

None

None

None

Reagents

HCl 3.00

Solvents

EtOH 450.0

Aqueous

600.0

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI






Value

Assay Batch Size

Assay Kg product



0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step 2 Input Table


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product



0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Step 3 Input Table

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI




Cumulative PMI





Value

Assay Batch Size

Assay Kg product



0.00

Fragment Substrates

None

None

None

Reagents

Step 4 Input Table


Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product



0.00

Fragment Substrates


Step 5 Input Table

None

None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI






Value

Assay Batch Size

Assay Kg product



0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)



Step 6 Input Table



Step PMI Solvents






Value

Assay Batch Size

Assay Kg product



0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Step 7 Input Table

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product



0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Step 8 Input Table


Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product



0.00

Fragment Substrates

None

None

None

Reagents

Step 9 Input Table


Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI





Value


Step 10 Input Table

Assay Batch Size

Assay Kg product



0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents


Step PMI Water

Cumulative PMI





Value

Assay Batch Size

Assay Kg product



0.00

Fragment Substrates

None

None

None

Reagents

Solvents

Aqueous

Step 11 Input Table

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI






2 3 4 5 60 0 0 0 0

0 0 0 0 0

0 0 0 0 0

0 0 0 0 0











Units

kg

kg

Units

kg



Step 1 Input Table



kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

3

450

600

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!


Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

Step 2 Input Table


#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

Step 3 Input Table

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

Step 4 Input Table


kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg


Step 5 Input Table

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!


Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!#DIV/0!

Step 6 Input Table


#DIV/0!

#DIV/0!

#DIV/0!#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

Step 7 Input Table

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

Step 8 Input Table


kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

Step 9 Input Table


kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units


Step 10 Input Table

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!


#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

Step 11 Input Table

0

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!


Disclaimer: The ACS GCI Pharmaceutical

Roundtable or American Chemical

Society does not guarantee the accuracy

of the calculations and accepts no

responsibility for any consequences of

use.

7 8 9 100 0 0 0

0 0 0 0

0 0 0 0

0 0 0 0

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!

#DIV/0! #DIV/0! #DIV/0! #DIV/0!



110

0

0

0

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!

#DIV/0!








Mass Aqueous (kg) 250

Step PMI 9

Step PMI Substrate, Reagents, Solvents 4

Step PMI Substrates and Reagents 4

Step PMI Solvents 0

Step PMI Water 5

Cumulative PMI 9

Cumulative PMI Substrate, Reagents, Solvents 4

Cumulative PMI Substrates and Reagents 4

Cumulative PMI Solvents 0

Cumulative PMI Water 5

Value

Assay Batch Size (input pure) 100.0

Assay Kg product (output pure) 50.0



A 100.00


NOTE: DO NOT MODIFY THIS TABLE. All cells have been set to summarize the information in the indiviudal templates. As each template is completed, the appropriate information will be displayed. If major modifcations are made to a given template below, it is recommended that the

embedded cell references are still valid.

Step 1 Input Table



Example - PMI Summary Table

None

None

None

Reagents

R1 80.00

Solvents

S1 10.0

Aqueous

W1 250.0

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI



Step PMI Solvents

Step PMI Water

Cumulative PMI






Value

Assay Batch Size (input pure) 50.0

Assay Kg product (output pure) 100.0



B 50.00


None

None

None

Reagents

R2 250.00

Solvents

S2 500.0

Aqueous

W2 1000.0

Mass Substrate (kg)

Mass Reagents (kg)


Step PMI


Step 2 Input Table



Step PMI Solvents

Step PMI Water

Cumulative PMI





150

250

500

1000

18

8

3

5

10

22

9

4

5

13

Units

kg

kg

Units

kg



Step 1 Input Table



Example - PMI Summary Table

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

100

80

10

250

8.8

3.8

3.6

0.2

5.0

8.8

3.8

3.6

0.2

5.0


Units

kg

kg

Units

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

kg

50

250

500

1000

18.0


Step 2 Input Table

8.0

3.0

5.0

10.0

21.9

9.4

4.3

5.1

12.5

Disclaimer: The ACS GCI

Pharmaceutical Roundtable or

American Chemical Society does

not guarantee the accuracy of the

calculations and accepts no

responsibility for any

consequences of use.



Convergent PMI Tool

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