title: Predictive modeling of chemical toxicity towards Pseudokirchneriella subcapitata using regression and classification based approaches.
abstract: Biodiversity nurturing may be a valuable pathway in controlling chemical stress on the ecosystem. In the present work, in silico studies have been performed to develop regression based quantitative structure toxicity relationship (QSTR) models using a data set containing 105 organic chemicals for the prediction of 48-h chemical toxicity towards Pseudokirchneriella subcapitata. Classification based linear discriminant analysis (LDA) was also performed to distinguish chemicals into toxic and nontoxic groups using the same data set. The developed models were found to possess good predictive quality in terms of internal, external and overall validation parameters. The regression based QSTR model suggests that second order molecular connectivity index (molecular size and lipophilicity), density (aromaticity), relative shape of molecules (cyclicity/aromaticity), and specific molecular fragments of the chemicals are important properties of chemicals to exert their toxicity on P. subcapitata. The classification based LDA QSTR model suggested that fused ring aromatic systems, secondary carbon atom fragments, second order valence molecular connectivity indices (molecular size and branching) and molecular weight are the distinguishing features to differentiate chemicals into toxic and nontoxic groups.
authors: Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.
authors: Subrata
authors: S
authors: Pramanik
authors: Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India. Electronic address: kunalroy_in@yahoo.com.
authors: Kunal
authors: K
authors: Roy
mesh_terms: D000460:Chlorophyta / Q000187:drug effects*; D003198:Computer Simulation; D008962:Models, Theoretical; D009930:Organic Chemicals / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D015203:Reproducibility of Results; D018675:Toxicity Tests / Q000379:methods* / Q000592:standards
chemical_list: D009930:Organic Chemicals
keywords: Biodiversity; LDA; Pseudokirchneriella subcapitata; QSTR; Toxicity