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Counter propagation artificial neural network categorical models for prediction of carcinogenicity for non-congeneric chemicals.
Autorzy
Rok wydania
2010
Czasopismo
SAR and QSAR in Environmental Research
Numer woluminu
21
Strony
57-75
DOI
10.1080/10629360903563250
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
One of the main goals of the new chemical regulation REACH (Registration, Evaluation and Authorization of Chemicals) is to fill the gaps on the toxicological properties of chemicals that affect human health. Carcinogenicity is one of the endpoints under consideration. The information obtained from (quantitative) structure-activity relationship ((Q)SAR) models is accepted as an alternative solution to avoid expensive and time-consuming animal tests. The reported results were obtained within the framework of the European project 'Computer Assisted Evaluation of industrial chemical Substances According to Regulations (CAESAR)'. In this article, we demonstrate intermediate results for counter propagation artificial neural network (CP ANN) models for the prediction category of the carcinogenic potency using two-dimensional (2D) descriptors from different software programs. A total of 805 non-congeneric chemicals were extracted from the Carcinogenic Potency Database (CPDBAS). The resulting models had prediction accuracies for internal (training) and external (test) sets as high as 91-93% and 68-70%, respectively. The sensitivity and specificity of the test set were 69-73 and 63-72% correspondingly. High specificity is critical in models for regulatory use that are aimed at ensuring public safety. Thus, the errors that give rise to false negatives are much more relevant. We discuss how we can increase the number of correctly predicted carcinogens using the correlation between the threshold and the values of the sensitivity and specificity.
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