PhD thesis at Milano Chemometrics and QSAR Research Group
Matteo Cassotti
PhD in Chemical Sciences
Period: January 2012 – December 2014
Title: Study of aquatic toxicity endpoints required by REACH regulation by means of chemometric methods
This study focuses on the toxicity exerted by chemicals to aquatic species. In fact, chemical substances released in the environment can eventually partition in water, exerting adverse effects on aquatic systems. REACH regulation requires information regarding the aquatic toxicity for all the substances subject to registration. In this study, chemometric methods will be applied in order to develop QSAR models that can be used to predict the aquatic toxicity to different aquatic species of substances for which this information is lacking. Several different classes of molecular descriptors (e.g. topological descriptors, fingerprints, structural keys, etc), variable selection methods (Genetic Algorithms, Particle Swarm Optimization, LASSO, etc) and modelling techniques (such as OLS and PLS regression, k-NN, SVM, etc) will be used in order to establish structure-activity relationships.

Faizan Sahigara
PhD in Environmental Science
Period: September 2010 – September 2013
Tools for prediction of environmental properties of chemicals by QSAR / QSPR within REACH
Faizan’s major responsibilities within the Marie Curie Initial Training Network - Environmental Chemoinformatics:
a) Development of new strategies to evaluate both the Congenericity principle and the Applicability Domain of QSAR models.
b) Assess using Applicability Domain, whether the proposed QSAR models are suitable for reliable predictions of the modeled property for a new chemical.

Kamel Mansouri
PhD in Environmental Science
Period: September 2010 – September 2013
New molecular descriptors for estimating degradation and environmental fate of organic pollutants by QSAR/QSPR models within REACH
Degradation and environmental fate of organic pollutants have been investigated experimentally during the last decades by use of various methods of trace analysis. The aim of this project is to use the data-mining tools to gather quality data and build QSAR models with high reliability for optimal estimation of environmental endpoints for REACH. New molecular descriptors and feature selection techniques will be tested with special attention to the validation of the models and applicability domain definition.

Andrea Mauri
PhD in Chemical science
Period: January 2004– January 2007
Protein and peptide multivariate characterisation using a molecular descriptor based approach
The full PhD thesis can be downloaded here.

Davide Ballabio
PhD in Food Biotechnology
Period: January 2003 – January 2006
Chemometric characterisation of physical-chemical fingerprints of food products
This PhD project was focused on the the analysis of complex data derived from analytical tecniques on food products by means of multivariate statistical approaches. During the PhD thesis, classical and new chemometric methods were applied on several multivariate datasets. The full PhD thesis can be downloaded here.

Manuela Pavan
PhD in Environmental science
Total and partial ranking methods in chemical sciences
The full PhD thesis can be downloaded here.