Models for the No-Observed-Effect Concentration (NOEC) and Maximal Half-Effective Concentration (EC50)

Overview

Journal Toxics

Date 2024 Jun 26

PMID 38922105

Authors

Nadia Iovine

Alla P Toropova

Andrey A Toropov

Alessandra Roncaglioni

Emilio Benfenati

Affiliations

Soon will be listed here.

Abstract

Typical in silico models for ecotoxicology focus on a few endpoints, but there is a need to increase the diversity of these models. This study proposes models using the NOEC for the harlequin fly () and EC50 for swollen duckweed () for the first time. The data were derived from the EFSA OpenFoodTox database. The models were based on the correlation weights of molecular features used to calculate the 2D descriptor in CORAL software. The Monte Carlo method was used to calculate the correlation weights of the algorithms. The determination coefficients of the best models for the external validation set were 0.74 (NOAEC) and 0.85 (EC50).

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