In Silico Predictability of Toxicity Parameters Using the OECD QSAR Toolbox of Some Components of Cannabis sativa

Author:

Vázquez‐Valadez Víctor Hugo12,Oliva‐Arellano María Virginia1,Martínez‐Soriano Pablo Arturo1,Hernández‐Serda Manuel Alejandro1,Velázquez‐Sánchez Ana María1,Concepción Rodríguez‐Maciel José3,Angeles Enrique1ORCID

Affiliation:

1. Laboratorio de Química Medicinal y Teórica FESC – Universidad Nacional Autónoma de México Av. 1 de Mayo S/N Cuautitlán Izcalli Estado de México México ZIP 54750

2. QSAR Analytics SA de CV. Tempano 10, Colonia Atlanta, Cuautitlán Izcalli Estado de México México ZIP 54740

3. Laboratorio de Fitosanidad – Entomología y Acarología Colegio de Posgraduados Km 36.5 Carretera México-Texcoco, Texcoco Estado de México México ZIP 56230

Abstract

AbstractIn this paper, the quantitative structure‐activity relationship predictive models (QSAR) are presented: the prediction model for some of the main components of cannabis sativa, acute toxicity LD50 (n=45, r2=0.917, q2=0.902), chronic toxicity LOAEL (n=35, r2=0.911, q2=0.868), NOAEL(n=22, r2=0.964, q2=0.937), LOEL (n=26, r2=0.911, q2=0.863) and NOEL (n=25, r2=0.867, q2=0.802), in addition to carcinogenicity and mutagenicity effects. Only for the case of LD50, the values reported in the literature of the delta 9‐THC compound present in Cannabis sativa were taken into account and this model was applied to the other compounds present in the plant, which we consider the most relevant since they fell from the allowed domain for QSAR Toolbox to predict the LD50 of each of them, while the other additional endpoints were established according to the methodology that marks the QSAR Toolbox software. The application of these models and predictions allowed us to predict the permissible daily exposure (PDE) and acceptable daily intake (ADI) values of some of the cannabis components. This work aims to present important elements of the toxicology of some of the components of the plant that serve only as a reference and does not intend to favor or inhibit the use of cannabis for medicinal or recreational use.

Funder

Universidad Nacional Autónoma de México

Publisher

Wiley

Subject

General Chemistry

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