(44ao) Informatics Rich Integrated Chemical Safety Risk Assessment (ICSRA) Platform

Informatics Rich Integrated
Chemical Safety Risk Assessment (ICSRA) Platform

M Karthikeyan1*, Renu Vyas2, HV Prasad3

1
Centre of Excellence in Scientific Computing and Digital Information Resource Centre, CSIR-National Chemical Laboratory, Pune – 411 008, India

2
Chemical Engineering and Process Development, CSIR-National Chemical
Laboratory, Pune – 411 008, India

3
CSIR-Indian Institute of Chemical Technology, Habsiguda, Hyderabad-500 607, India

Abstract

Inherently
Safer Practices (ISP) is a systematic innovative scientific methodology
integrated with the process, design and operations for facilitating the
improvement of process safety at all stages of process life cycle.   ISP constitutes intensification (minimization), substitution,
attenuation, limitation of effects and simplification as procedural options for
implementation in process plants.   

For this study we conducted literature
data search focused on recent domestic and international incidents where the
primary cause was related to chemical reactivity and runaway reactions; Several
parameters were taken into consideration including chemical manufacturing
(i.e., raw material storage, chemical processing, and product storage) and
other industrial activities involving bulk chemicals, such as storage/distribution,
waste processing, and petroleum refining. For purposes of the incident search,
only reactive incidents that caused serious consequences would be examined. Source of data: Four decades of data collection involve searching over 40
data sources, focusing on incidents where the primary cause was related to
chemical reactivity. For the purposes of the investigation and analysis, an
"incident" was defined as a sudden event involving an uncontrolled chemical
reaction—with significant increases in temperature, pressure, and/or gas
evolution etc.,

The proposed experimental and
simulation platform will serve as a repository for plant-specific information,
and facilitates the classification and ranking of Indian chemical industry -
for the first time - through a Risk index.

Objectives

Computational and Simulation of Industrial
chemical reactions to predict runaway reactions and conditions as safety
measures. To our
knowledge, no systematic studies on inherent safety are yet reported in India.
The studies comprise important research areas e.g., process evaluation,
estimation of reactivity, hazard identification and evaluation, assessment and
prevention of thermal runaways, early fault diagnosis etc. The computational
risk assessment platform intends to collect new chemical process safety and
risk data, and plant-specific incident data from participating industries
across the world for model building and simulation.

To integrate and include a
dynamic interactive information platform, viz., chemical safety risk ranking
and incident reporting system, by the application of High performance Computing
(Cloud, Grid and Distributed systems) for simulation, modeling
and response for use by Govt., Industry, Emergency Responders, Research and
academic communities, and the public. Upgradation of
Thermo chemical Laboratories to assess the proposed/existing industry from the
context of implementing ISP, i.e., towards safer process chemistry including
selection of solvents, safer process routes, safer process operating conditions
for preventing Runaways, early detection of runaways, evaluation/selection of
process and designs to handle lesser inventories etc.

Methodology

 The methodology devised comprises
recognition of the hazards and risks posed by the process, and efforts to reduce
or control them to the lowest practical levels, keeping in view the principle
objectives of the business.  Here we studied data based on literature to identify and collect chemically
significant industrially important data pertaining to physico-chemical,
biological and toxicological profiles of chemicals (reactants, reagents,
catalysts, solvents, products, side products) for their suitability and
reusability in simulation and modelling. This includes development of suitable
algorithms, chemical reaction component descriptors and methods to simulate
experimental conditions and validation through experiments to improve the
predictions of risk assessment and prevention of disaster in industrial
conditions (Lab-scale, pilot plant and large scale manufacturing).

This process also includes mapping known literatures (Publications, patents
and reports) to the existing knowledge for interactive risk assessment of
chemicals and incidents in industrial environment. The computational approaches
include classical methods, semi-empirical methods, and quantum methods to
determine properties at the molecular level. We are developing a computational problem-solving platform and these
tools, data and methods to build ICSRA a cloud-computing infrastructure for
integrated chemical safety risk assessment of chemicals manufactured, imported
and exported from world chemical sources. Proper documentation and accurate
predictive models on chemicals of Indian origin would facilitate compliance
with other global compliance on chemicals being exported especially in REACH,
EPA, FDA and other global federal regulation context.

Development of QSPR (Quantitative
Structure Property Relationships) models to relate macroscopic behaviour to
molecular properties with detailed molecular computations to obtain thermo
chemical data for reactive materials and to predict calorimetric data based on
molecular properties. These open source based tools are integrated to this
platform (ChemInfoCloud) includes identification and
assessment of hazards due to chemical reactivity and risk assessment. For this
systematic study we considered major potential chemical group (CG) which are
frequently encountered in industrial reagents like Organic peroxides,
Organic Nitrites, Unsaturated Hydrocarbons, Epoxides,
Hydrides and Hydrogen, Metal acetalides etc. Efforts
to study and model major Chemical Reaction Types (CRT) include Decomposition,
Polymerization, Pyrophoric, Peroxide Former, Water
sensitive and Oxidation reactions. Molecular computing would help to predict
heat of formation, electronic energy, core-core repulsion, dipole, no. of filled levels, ionization potential, molecular weight,
topological, electronic and three dimensional descriptors for critical
components of reactants, products, solvents.  Theoretical study of transition states of chemical
reactions, computation of activation energies and experimental validation to
predict that one reaction pathway is favoured over another reaction pathway. In
order to predict the type of polymerization and runaway reactions enthalpy of
reactions and kinetics was calculated using the semi-empirical quantum methods,
molecular modelling and dynamics simulations of reactants under simulated
diverse experimental conditions of Industrial Chemical Processes (ICP),
including homogeneous and heterogeneous catalysis
Computational
Approach to Process Safety

Solvents

Computed Data of Solvents

Digital
mapping of incidental data concerning process safety and their availability to
decision makers would help effective risk assessment and rapid response during
unexpected events.

During
the presentation the detailed roadmap, current scenario and future direction of
the chemical safety risk assessment platform will be discussed and the input
from delegates for this meeting would be considered for integration into the
tool if required.