Integrating QSAR models predicting acute contact toxicity and mode of action profiling in honey bees (A. mellifera): Data curation using open source databases, performance testing and validation

This excel file (DOI: https://doi.org/10.5281/zenodo.3755675) provides the collection of raw data used for developing the first integrative Quantitative Structure-Activity Relationship (QSAR) model using EFSA's OpenFoodTox, US-EPA ECOTOX and Pesticide Properties DataBase i) to predict acute contact toxicity (LD50) and ii) to profile the Mode of Action (MoA) of pesticides active substances in honey bees (Apis mellifera). Chemical identifiers (e.g. SMILES, CAS n., InChI) and acute contact toxicity data (LD50) on honey bees were used to develop and validate i) a two-category QSAR model (toxic/non-toxic; n=411) (sensitivity =0.93), specificity =0.85), balanced accuracy =0.90), Matthews correlation coefficient MCC=0.78), and ii) a regression-based model (n=113) (R2=0.74; MAE=0.52). Similarly, current study proposes the first MoA profiling for 113 pesticides active substances and the first harmonised MoA classification scheme for acute contact toxicity in honey bees, including LD50s data points from three different databases such as EFSA's OpenFoodTox, US-EPA ECOTOX and Pesticide Properties DataBase. Such classification allows to further define MoAs and the target site of Plant Protection Products (PPPs) active substances, thus enabling regulators and scientists to refine chemical grouping and toxicity extrapolations for single chemicals and component-based mixture risk assessment of multiple chemicals. The full data collection and analysis of QSAR models, toxicity data (LD50) and Mode of Action (Moa) data are described in Carnesecchi et al., 2020 (DOI: doi.org/10.1016/j.scitotenv.2020.139243). This work was supported by the European Food Safety Authority (EFSA) [contract number: OC/EFSA/SCER/2018/01 and NP/EFSA/AFSCO/2016/02 (Edoardo Carnesecchi)].