6533b85bfe1ef96bd12bb539

RESEARCH PRODUCT

A novel approach to predict aquatic toxicity from molecular structure

Juan A. Castillo-garitRichard RotondoFrancisco TorrensYovani Marrero-ponceJeanette Escobar

subject

Quantitative structure–activity relationshipEnvironmental EngineeringToxicity dataMolecular StructureLooHealth Toxicology and MutagenesisPublic Health Environmental and Occupational HealthGeneral MedicineGeneral ChemistryPollutionAquatic toxicologyToxicologyStructure-Activity RelationshipToxicity TestsBenzene derivativesTetrahymena pyriformisLinear regressionEnvironmental ChemistryBiological systemMathematics

description

The main aim of the study was to develop quantitative structure-activity relationship (QSAR) models for the prediction of aquatic toxicity using atom-based non-stochastic and stochastic linear indices. The used dataset consist of 392 benzene derivatives, separated into training and test sets, for which toxicity data to the ciliate Tetrahymena pyriformis were available. Using multiple linear regression, two statistically significant QSAR models were obtained with non-stochastic (R2=0.791 and s=0.344) and stochastic (R2=0.799 and s=0.343) linear indices. A leave-one-out (LOO) cross-validation procedure was carried out achieving values of q2=0.781 (scv=0.348) and q2=0.786 (scv=0.350), respectively. In addition, a validation through an external test set was performed, which yields significant values of Rpred2 of 0.762 and 0.797. A brief study of the influence of the statistical outliers in QSAR's model development was also carried out. Finally, our method was compared with other approaches implemented in the Dragon software achieving better results. The non-stochastic and stochastic linear indices appear to provide an interesting alternative to costly and time-consuming experiments for determining toxicity.

yearjournalcountryeditionlanguage
2008-09-01Chemosphere
https://doi.org/10.1016/j.chemosphere.2008.05.024