Decision tree models to classify nanomaterials according to the DF4nanoGrouping scheme.

Gajewicz, Agnieszka; Puzyn, Tomasz; Odziomek, Katarzyna; Urbaszek, Piotr; Haase, Andrea; Riebeling, Christian; Luch, Andreas; Irfan, Muhammad A; Landsiedel, Robert; van der Zande, Meike ORCID; Bouwmeester, Hans

To keep pace with its rapid development an efficient approach for the risk assessment of nanomaterials is needed. Grouping concepts as developed for chemicals are now being explored for its applicability to nanomaterials. One of the recently proposed grouping systems is DF4nanoGrouping scheme. In this study, we have developed three structure-activity relationship classification tree models to be used for supporting this system by identifying structural features of nanomaterials mainly responsible for the surface activity. We used data from 19 nanomaterials that were synthesized and characterized extensively in previous studies. Subsets of these materials have been used in other studies (short-term inhalation, protein carbonylation, and intrinsic oxidative potential), resulting in a unique data set for modeling. Out of a large set of 285 possible descriptors, we have demonstrated that only three descriptors (size, specific surface area, and the quantum-mechanical calculated property 'lowest unoccupied molecular orbital') need to be used to predict the endpoints investigated. The maximum number of descriptors that were finally selected by the classification trees (CT) was very low- one for intrinsic oxidative potential, two for protein carbonylation, and three for NOAEC. This suggests that the models were well-constructed and not over-fitted. The outcome of various statistical measures and the applicability domains of our models further indicate their robustness. Therefore, we conclude that CT can be a useful tool within the DF4nanoGrouping scheme that has been proposed before.

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Gajewicz, Agnieszka / Puzyn, Tomasz / Odziomek, Katarzyna / et al: Decision tree models to classify nanomaterials according to the DF4nanoGrouping scheme.. 2018.

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