Author, as appears in the article.: Puzyn T., Jeliazkova N., Sarimveis H., Marchese Robinson R., Lobaskin V., Rallo R., Richarz A., Gajewicz A., Papadopulos M., Hastings J., Cronin M., Benfenati E., Fernández A.

Department: Enginyeria Informàtica i Matemàtiques Enginyeria Química

URV's Author/s: Fernández Sabater, Alberto / Rallo Moyá, Roberto Jesús

Keywords: Validation Risk-assessment Real external predictivity Quantitative structure-activity Qsar models Qsar Qntr Qnar Oxidative stress Nano-qsar Metal-oxide nanoparticles Conformal prediction Confidence-intervals Biological-activity Applicability domain qsar qntr qnar nano-qsar

Abstract: Nanotechnology and the production of nanomaterials have been expanding rapidly in recent years. Since many types of engineered nanoparticles are suspected to be toxic to living organisms and to have a negative impact on the environment, the process of designing new nanoparticles and their applications must be accompanied by a thorough risk analysis. (Quantitative) Structure-Activity Relationship ([Q]SAR) modelling creates promising options among the available methods for the risk assessment. These in silico models can be used to predict a variety of properties, including the toxicity of newly designed nanoparticles. However, (Q)SAR models must be appropriately validated to ensure the clarity, consistency and reliability of predictions. This paper is a joint initiative from recently completed European research projects focused on developing (Q)SAR methodology for nanomaterials. The aim was to interpret and expand the guidance for the well-known "OECD Principles for the Validation, for Regulatory Purposes, of (Q)SAR Models", with reference to nano-(Q)SAR, and present our opinions on the criteria to be fulfilled for models developed for nanoparticles.

Thematic Areas: Toxicology Saúde coletiva Química Odontología Nutrição Medicine (miscellaneous) Medicina veterinaria Medicina iii Medicina ii Medicina i Materiais Interdisciplinar Food science & technology Food science Farmacia Ensino Engenharias iv Engenharias ii Enfermagem Educação física Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Biotecnología Biodiversidade Astronomia / física

licence for use: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 02786915

Author's mail: robert.rallo@urv.cat alberto.fernandez@urv.cat

Author identifier: 0000-0003-3812-4458 0000-0002-1241-1646

Record's date: 2023-02-18

Papper version: info:eu-repo/semantics/acceptedVersion

Link to the original source: https://www.sciencedirect.com/science/article/abs/pii/S0278691517305562

Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/

Papper original source: Food And Chemical Toxicology. 112 478-494

APA: Puzyn T., Jeliazkova N., Sarimveis H., Marchese Robinson R., Lobaskin V., Rallo R., Richarz A., Gajewicz A., Papadopulos M., Hastings J., Cronin M., B (2018). Perspectives from the NanoSafety Modelling Cluster on the validation criteria for (Q)SAR models used in nanotechnology. Food And Chemical Toxicology, 112(), 478-494. DOI: 10.1016/j.fct.2017.09.037

Article's DOI: 10.1016/j.fct.2017.09.037

Entity: Universitat Rovira i Virgili

Journal publication year: 2018

Publication Type: Journal Publications