www.tapes-interreg.eu Transnational Action Program on Emerging Substances The role of in silico methods in the context of water treatment The role of in silico methods in the context of water treatment Simona Kovarich, PhD S-IN Soluzioni Informatiche
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The role of in silico methods in the context of water ... · QSAR Applications • Drug discovery : virtual screening and lead optimization (3D-QSARs, ligand-based approaches) •
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www.tapes-interreg.eu
TransnationalAction Program on Emerging Substances
The role of in silico methods in the context of water treatment The role of in silico methods in the context of water treatment Simona Kovarich, PhDS-IN Soluzioni Informatiche
Transnational Action Program on Emerging Substances
Outline
• About S-IN
• Background
• In silico methods
- In silico approaches
- QSAR applications within Regulatory framework
- QSAR applications within water treatment framework
• Conclusions
Transnational Action Program on Emerging Substances
Outline
• About S-IN
• Background
• In silico methods
- In silico approaches
- QSAR applications within Regulatory framework
- QSAR applications within water treatment framework
• Conclusions
Transnational Action Program on Emerging Substances
About S-IN Soluzioni Informatiche
S-IN is an Italian company (SME) offering a range o f services in scientific
informatics: consultancy, contract research, traini ng, in silico predictions, and
acting as distributors of specialist software for Life Sciences.
Pillars:
• Professionals with long-term experience and extensi ve technical/scientific
• Collaboration attitude: Working groups to address complex projects
Located in Vicenza (Italy) – Established in 1994
Transnational Action Program on Emerging Substances
Areas of expertiseMolecular Modeling and (Q)SARvirtual screening, hit-to-lead and lead optimizationthrough structure and ligand based design, ADMETprofiling predictions and QSAR Analysis.
Computational Toxicologyin silico predictions (for regulatory purposes),training and consultancy on in silico methodologiesand software tools.
Data Storage & Managementsupport and software, desktop and enterprise solutions, for the storage, management and analysis of chemistry based data.
Quality by Designconsulting services to optimize products and processes; multivariate data analysis (by selecting the most appropriate methods) and results interpretation.
Contracted research• EFSA Projects• EU FP7 COSMOS Project
Training activities on methodologies or software tools (QSAR, expert rule-based methods and read-across)
In silico predictions in compliance with regulations• (eco)toxicological properties• physico-chemical properties
Transnational Action Program on Emerging Substances
Outline
• About S-IN
• Background
• In silico methods
- In silico approaches
- QSAR applications within Regulatory framework
- QSAR applications within water treatment framework
• Conclusions
Transnational Action Program on Emerging Substances
BackgroundWater treatment and emerging pollutants
• The quality of water, whether used for drinking, domestic purposes, food
production etc.., has an important impact on human and environmental
health.
• Increased detection of emerging pollutants (e.g., pharmaceuticals and
personal care products, pesticides, endocrine disruptors, industrial
compounds) in water sources and drinking water.
• Advanced water treatment systems, such as activated carbon adsorption,
nanofiltration membranes, and advanced oxidation processes (AOPs),
have shown satisfactory results for the removal/reduction of these priority
pollutants.
Transnational Action Program on Emerging Substances
BackgroundWater treatment and emerging pollutants
• The efficiency of water treatment systems for the removal of emerging
pollutants is often unknown a priori and laboratory testing can be very
expensive and time-consuming.
• Large amount of emerging pollutants with unknown removal efficiency for
different water treatment processes.
In silico structure-based approaches (e.g., QSARs) to predict key process properties:• Estimation of removal efficiency• Identification of the “best” water treatment systems
(Q)SARs
Transnational Action Program on Emerging Substances
Outline
• About S-IN
• Background
• In silico methods
- In silico approaches
- QSAR applications within Regulatory framework
- QSAR applications within Water Treatment framework
• Conclusions
Transnational Action Program on Emerging Substances
In silico methods
Computer-based prediction models that rely on the development of a relation
between a chemical (sub)structure of a compound and the biological effects
(or properties) elicited by chemicals containing this (sub)structure.
Transnational Action Program on Emerging Substances
QSARs in water treatmentLimits and Potentialities
• Availability of experimental data
• Local models
• Limited Applicability Domain
• No robust internal and external validation
o Small datasets (10-20 compounds)
o Homogeneous datasets of congeneric compounds (e.g., phenols, alcohols, alkanes, PCDD, PBDE) Y-Exp
Y-P
red
Y-ExpY-
Pre
d
Training setPrediction set
PBDEs
Transnational Action Program on Emerging Substances
QSARs in water treatmentLimits and Potentialities
• Applicability of QSAR models
Roy, Kovarich, and Gramatica (2011) QSAR Model Reproducibility and Applicability: A Case Study of Rate Constants of Hydroxyl Radical Reaction Models Applied to Polybrominated DiphenylEthers and (Benzo-)Triazoles. J Comput Chem 32: 2386–2396.
PBDEs and fluorinatedcompounds out of AD of OH• degradation rate QSAR model
Applicability to specific chemical classes, emerging