Work Package 1: Molecular Sphere
WP 1 aims at improving the data basis for single and coupled abiotic and biotic transformation in order to improve existing predictive QSAR models; particularly it will take into account the constraints of the ecosystem in which a chemical occurs. Through analyses of molecular properties (e.g. structural characteristics, electron density distribution) it will unravel key molecular determinants governing biotic and abiotic transformation and partitioning of chemicals, which are needed as input for WP 2 and WP 3.
Description of work: WP 1 will perform detailed transformation studies (e.g. pH dependence of hydrolysis), and develop and apply high-throughput systems that integrate an array of abiotic and biotic reactions to study both the reaction kinetics and metabolites formed from chemicals of various structural groups (e.g. functional groups prone to hydrolysis, redox reactions and/ or photolysis). It thereby will (i) assess key molecular characteristics governing partitioning and transformation of chemicals, (ii) obtain mechanistic information on abiotic and biotic transformation as basis for the design and sustainable use of chemicals, and (iii) aggregate this information into a modelling tool for predicting partitioning as well as the abiotic and microbially mediated transformation of chemicals depending on their molecular structure and major ecosystem parameters. In this context, a further issue of concern is the microbial toxicity of the compounds as additional driver of the capability of bacteria to degrade chemical substances.