Improved Model for Biodegradability of Organic Compounds: The Correlation Contributions of Rings

  • Andrey A. Toropov
  • Alla P. Toropova
Part of the Methods in Pharmacology and Toxicology book series (MIPT)


The CORAL software was utilized to build up predictive model for biodegradability of organic compounds. The model was calculated with correlation weights of attributes of simplified molecular input-line entry system (SMILES). The previous model of the endpoint calculated with the CORAL software has been based on the attributes extracted from SMILES, which reflect the presence of various atoms and covalent bonds. In this work, the attributes of different rings (size, presence of heteroatoms) are involved in the modeling process. The comparison of these models with models where rings were not taken into account has shown significant improvement of the statistical quality of the biodegradation prediction.

Key words

QSAR Biodegradability Monte Carlo method CORAL software 



Authors thank the LIFE-COMBASE contract (LIFE15 ENV/ES/000416) for financial support.



quantitative structure – activity relationships


correlation weights


simplified molecular input-line entry system


correlation and logic


root-mean square error


correlation coefficient


leave-one-out cross-validated correlation coefficient


hydrogen suppressed graph


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Copyright information

© Springer Science+Business Media LLC 2018

Authors and Affiliations

  1. 1.Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health ScienceIRCCS-Istituto di Ricerche Farmacologiche Mario NegriMilanItaly

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