Related Experiment Video
Updated: Feb 18, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Derivation of aquatic predicted no-effect concentration (PNEC) for ibuprofen and sulfamethoxazole based on various
Qiusen Huang1, Qingwei Bu2, Wenjue Zhong3
1School of Chemical & Environmental Engineering, China University of Mining & Technology-Beijing, Beijing 100083, PR China; Key Laboratory of Water and Sediment Sciences of Ministry of Education, College of Water Sciences, Beijing Normal University, Beijing 100875, PR China.
Abstract:
For pharmaceuticals, the ecological risk assessment based on traditional endpoints of toxicity could not be properly protective in the long run since the mode of action could vary because they are intended for different therapeutic uses. In this study, the predicted no-effect concentrations (PNECs) of two selected pharmaceuticals, ibuprofen (IBU) and sulfamethoxazole (SMX), were derived based on either traditional endpoints of survival and growth data or some nonlethal endpoints such as reproduction, biochemical and molecular data. The PNECs of IBU based on biochemical-cellular and reproduction data were 0.018 and 0.026 μg L-1 that were significantly lower than those derived from other endpoints, while the lowest PNEC for SMX derived from growth data with the concentration of 0.89 μg L-1. Ecological risk assessment was performed for IBU and SMX to the aquatic environment by applying hazard quotient and probabilistic distribution based quotient (DBQs) methods. The results showed that the probability of DBQs of IBU exceeding 0.1 was 11.2%, while for SMX the probability was 0.9% that could be neglected.
More Related Videos
Related Concept Videos
Toxicity Testing in Animals
Pharmacodynamic Models: Linear Concentration–Effect Model
Dose Response Curve: Conventional Versus Nonmonotonic
Physiological Pharmacokinetic Models: Incorporating Hepatic Transporter-Mediated Clearance
A recent model describes pravastatin's hepatobiliary excretion,...
Types of Biopharmaceutical Studies: Controlled and Non-Controlled Approaches
Non-controlled studies, commonly employed for initial exploration, lack a control group, rendering them susceptible to biases and external influences. In contrast,...
Therapeutic Index

