The quality of data used for QSAR model derivation is extremely important as it strongly affects the final robustness and predictive power of the model. Ambiguous or wrong structures need to be carefully checked, because they lead to errors in calculation of descriptors, hence leading to meaningless results. The increasing amounts of data, however, have often made it hard to check of very large databases manually. In the light of this, we designed and implemented a semi-automated workflow integrating structural data retrieval from several web-based databases, automated comparison of these data, chemical structure cleaning, selection and standardization of data into a consistent, ready-to-use format that can be employed for modeling. The workflow integrates best practices for data curation that have been suggested in the recent literature. The workflow has been implemented with the freely available KNIME software and is freely available to the cheminformatics community for improvement and application to a broad range of chemical datasets.

Bioconcentration factor (BCF) describes the behaviour of a chemical in terms of its likelihood of concentrating in organisms in the environment. It is a fundamental property in recent regulations, such as the European Community Regulation on chemicals and their safe use or the Globally Harmonized System for classification, labelling and packaging. These new regulations consider the possibility of reducing or waiving animal tests using alternative methods, such as in silico methods. This study assessed and validated the CAESAR predictive model for BCF in fish.