Quantitative structure–activity relationship models for bee toxicity

ABSTRACT

Quantitative structure–activity relationship models for bee toxicity have been built up using CORAL software (http://www.insilico.eu/coral). The approach is based on the Monte Carlo technique. The molecular structure for the quantitative structure–activity relationship analysis has been presented by the simplified molecular input-line entry system. The so-called balance of correlations and the traditional scheme of building up quantitative structure–activity relationship models are compared in this work. The traditional scheme is based on three basic sets of compounds: training, calibration, and validation, whereas, the balance of correlations is based on four sets: active training, invisible training, calibration, and validation. As rule, the balance of correlations gives better models in comparison with the traditional scheme. The statistical characteristics of the models are quite good. Possible mechanistic interpretations and indications for the domain of applicability of these models are suggested.

KEYWORDS:

• QSAR
• bee toxicity
• Monte Carlo method
• CORAL software
• descriptor selection

Acknowledgments

The authors thank the EC project PROSIL funded under the LIFE program (project LIFE12ENV/IT/000154) for financial support.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

EC project PROSIL [project number LIFE12ENV/IT/000154].