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Papa, E.; Pilutti, P.; Gramatica, P. Prediction of PAH mutagenicity in human cells by QSAR classification. SAR and QSAR in Environmental Research 2008, 19, 115–127.

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Papa, E.; Pilutti, P.; Gramatica, P. Prediction of PAH mutagenicity in human cells by QSAR classification. SAR and QSAR in Environmental Research 2008, 19, 115–127.

QDB archive DOI: 10.15152/QDB.186   DOWNLOAD

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Property Mutagenicity: Mutagenicity on human h1A1v2 cells i

Compounds: 70 | Models: 2 | Predictions: 2

k-NN: Full k-NN model

k-Nearest neighbors (classification)

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Name Type n Accuracy
Training set training 70 0.814
CART: Full CART model

Decision tree (classification)

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Name Type n Accuracy
Training set training 70 0.829

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Title: Papa, E.; Pilutti, P.; Gramatica, P. Prediction of PAH mutagenicity in human cells by QSAR classification. SAR and QSAR in Environmental Research 2008, 19, 115–127.
Abstract: Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous pollutants of high environmental concern. The experimental data of a mutagenicity test on human B-lymphoblastoid cells (alternative to the Ames bacterial test) for a set of 70 oxo-, nitro- and unsubstituted PAHs, detected in particulate matter (PM), were modelled by Quantitative Structure-Activity Relationships (QSAR) classification methods (k-NN, k-Nearest Neighbour, and CART, Classification and Regression Tree) based on different theoretical molecular descriptors selected by Genetic Algorithms. The best models were validated for predictivity both externally and internally. For external validation, Self Organizing Maps (SOM) were applied to split the original data set. The best models, developed on the training set alone, show good predictive performance also on the prediction set chemicals (sensitivity 69.2–87.1%, specificity 62.5–87.5%). The classification of PAHs according to their mutagenicity, based only on a few theoretical molecular descriptors, allows a preliminary assessment of the human health risk, and the prioritisation of these compounds.
URI: http://hdl.handle.net/10967/186
http://dx.doi.org/10.15152/QDB.186
Date: 2016-09-20


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    Uni. Insubria (Italy), QSAR Research Unit in Environmental Chemistry and Ecotoxicology

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