The Controlled Substances

Detection System

1

CR

AIS

Ch

ecke

r

Krisztian Niesz, Yoshiko Matsumoto

Company compliance can be

a pain (externalization) ....

....but it’s still one of the most

important business issues!

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SOFTWARE

CONTENT

Check

Results Judgment Mechanism

Check

History

Chemical

structure

CRAIS Checker

Regulation

Database

Serving a variety of purposes

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When What How

Synthesis

planning

• Synthesis targets

• Intermediates

• Reagents

SOAP integration with ELN

Procurement of

compounds

• Reagents

• Screening compounds

• Compounds for

research collaboration

SOAP integration with

inventory management

system

Manual check using Quick

check or SD check

Import/export

research

compounds

• Compounds to

import/export

Manual check using Quick

check or SD check

Regulation

change

• All inventories Batch processing of SDF

Batch check of the database

(This may need customization

of CRAIS Checker.)

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SOAP I/F Web Client Windows Client Command Line

Interface for

external systems

(ELN, Inventory,

Registration, etc.)

Batch processing,

Automation,

Pipeline Pilot

Quick Check

SD Check

System administration

Open to everyone

Batch processing

for large SDFs

(library

management)

CRAIS Checker Server

The basic judgment mechanism:

superstructure search

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Hit

Not Hit

Not Hit

Hit

Hit

Hit

Hit

Not Hit

Not Hit

Not Hit

Cl

Cl

Cl

Cl

Cl

Cl

Cl

Cl

Structure in DB

Input structure

-

-

-

-

-

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Any ester or ether of ---

Any salt of ---

Any stereoisomeric form of ---

>>> UK MDA

>>> Schedue II, Part 1, Class A Drugs

Hit

Ether Ester

Potassium salt

Mixture Dimepheptanol

Detects various forms

Detects only regulated structures

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Any compound (not being a compound for the time being

specified in sub-paragraph (a) above) structurally derived

from Tryptamine or from a ring-hydroxy Tryptamine by

substitution at the nitrogen atom of a side-chain with one

or more alkyl substituents but no other substituent;

Any ester or ether of ---

Any salt of ---

Any stereoisomeric form of --

-

>>> UK MDA

>>> Schedule II, Part 1, Class A Drugs

Alkyl

Phosphate ester

and

*Over all description for schedule II

Pethidine (Demerol) rule for

the UK MDA

Complex controlled

substance definitions

Working together with the Pistoia Alliance

„A Request for Proposal to develop the CSCS

was issued on the 22 of April 2013, and five

vendors responded. Following a rigorous

selection process the Pistoia Alliance have

chosen two vendors, ChemAxon and

Scitegrity, to develop two separate instances

of the CSCS.”

Information source

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• The Rotterdam Convention on the Prior Informed Consent Procedure for Certain Hazardous Chemicals and Pesticides in International Trade (PIC)

• Substances listed of the Montreal Protocol on Substances that Deplete the Ozone Layer

• United Nations Recommendations on the Transport of Dangerous Goods

• United Nations Single Convention on Narcotic Drugs 1961

• United Nations Convention on Psychotropic Substances 1971

• United Nations Convention Against Illicit Traffic in Narcotic Drugs and Psychotropic Substances 1988

• US Controlled Substance Act Schedule I-V

• US Chemical Diversion and Trafficking Act List I-II Chemicals

• CA Controlled Drugs and Substances Act Schedule I-VIII

• UK Misuse of Drugs Act (Apr 2013, NEW!)

• Full Japanese coverage • ........................

International conventions and regulations

Users are allowed to create their own „Controlled

Substance” database!!!

DEMO

Acknowledgment

PatCore

Yoshiko Matsumoto

Masami Fujiki

Satoshi Sago

Pistoia Alliance

ChemAxon’s Application Scientist Team

Thank You for listening!

• Narcotics and Psychotropics Control Law

• Stimulants Control Law

• Cannabis Control Law, Opium Law

• Pharmaceutical Affairs Law

Drugs/Medication

• Poisonous and Deleterious Substances Control Law

• Fire Services Act

Toxic, deleterious and dangerous substances

• Export Trade Control Order

• Law on the Prohibition of Chemical Weapons and the Regulation of Specific Chemicals

• Ordinance for Enforcement of Aviation Law -The Notice that lays down Transportation Standards etc. of Explosives etc. by aircrafts

Security

Information source: 1/3

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• Industrial Safety and Health Law

• Law Concerning the Examination and Regulation of Manufacture, etc. of Chemical Substances

Safety and health

• Act on Confirmation, etc. of Release Amounts of Specific Chemical Substances in the Environment and Promotion of Improvements to the Management Thereof (PRTR)

• Agricultural Chemicals Regulation Law

• Water Pollution Prevention Act

• Soil Contamination Countermeasures Act

• Offensive Odor Control Law

Environment protection

Information source: 2/3

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„Any compound (not being a

compound for the time being

specified in sub-paragraph (a)

above) structurally derived from

Tryptamine or from a ring-

hydroxy Tryptamine by

substitution at the nitrogen

atom of a side-chain with one

or more alkyl substituents but

no other substituent”

Quick Check (Web GUI)

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Check result

(Regulatory information) Test structure

(Click to draw a structure)

SD Check (Web GUI)

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Select SDF.

Check button

Choose check level

Choose report format

Result summary Report download

button

What is “Check Level”?

• “Check Level” mechanism makes enterprise deployment easy.

• Each “Regulation” has one or more “Substance”. – e.g. CSA Schedule I has 131 substances.

• Each “Check Level” may have one or more “Regulations”. – In the example below, Check Level 1 has 4 regulations.

• Before inspection, “Check Level” must be specified (or automatically assigned by default setting.)

– e.g. Inspection of structures sent from ELN must use Check Level 1, and Check Level 2 must be used for inventory check.

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Regulation ID: 001

Regulation ID: 002

Regulation ID: 003

Regulation ID: 004

Substance ID: 001

Substance ID: 002

Substance ID: 003

Check Level 1

Check Level 2

Check Level 3

Check Level Setting

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Category

code

Category

Name

Check Level

setting

check history logging

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Database update

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• Patcore releases the batch files (ccc file) to update the DB, when any

legislation is revised or customers requested.

Change management

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Before After

Before After

Date Reason of

the change User name

Version

Exceptional substances were

added to the existing data. →

• The system keeps track of all the past changes of the data base.

The query ↑

Integration with ELN

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CRAIS

Checker ELN SOAP Communication

1. Structure information of reactants,

products, and reagents are sent to

CRAIS Checker when saving (or leaving

reaction planning page ). (forced

processing)

2. CRAIS Checker checks

regulation information of the

structures.

These information will be kept in

the notebook.

3. CRAIS Checker returns

1) Hit result (Y or N)

2) Description (If hit result is Y)

3) Time stamp

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Confidential

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Confidential

Examples of configuration

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CRAIS Checker Server

SOAP I/F Web Client Windows Client Command Line I/F

ELN

Open to everyone For people who

need to process

large SDF.

(library

management,

import/export

etc.)

Inventory Mgmt System Registration System

Pipeline Pilot