title: Modeling ready biodegradability of fragrance materials.
abstract: In the present study, quantitative structure activity relationships were developed for predicting ready biodegradability of approximately 200 heterogeneous fragrance materials. Two classification methods, classification and regression tree (CART) and k-nearest neighbors (kNN), were applied to perform the modeling. The models were validated with multiple external prediction sets, and the structural applicability domain was verified by the leverage approach. The best models had good sensitivity (internal ≥80%; external ≥68%), specificity (internal ≥80%; external 73%), and overall accuracy (≥75%). Results from the comparison with BIOWIN global models, based on group contribution method, show that specific models developed in the present study perform better in prediction than BIOWIN6, in particular for the correct classification of not readily biodegradable fragrance materials.
authors: QSAR Research Group in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Varese, Italy.
authors: Lidia
authors: L
authors: Ceriani
authors: QSAR Research Group in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Varese, Italy.|Laboratoire ITODYS, Universite Paris Diderot, Paris, France.
authors: Ester
authors: E
authors: Papa
authors: QSAR Research Group in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Varese, Italy.
authors: Simona
authors: S
authors: Kovarich
authors: Exposure Assessment Branch, Office of Pollution Prevention and Toxics, US Environmental Protection Agency, Washington, DC, USA.
authors: Robert
authors: R
authors: Boethling
authors: QSAR Research Group in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Varese, Italy.
authors: Paola
authors: P
authors: Gramatica
mesh_terms: D001673:Biodegradation, Environmental; D057225:Data Mining; D062126:Databases, Chemical; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D010476:Perfume / Q000032:analysis* / Q000145:classification; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results
chemical_list: D010476:Perfume
keywords: BIOWIN; Biodegradation; Classification; Fragrances; QSAR