Related Experiment Video
Updated: Jan 1, 2026
In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Prediction of Oral Acute Toxicity of Organophosphates Using QSAR Methods
Mina Kianpour1, Esmat Mohammadinasab1, Tahereh M Isfahani1
1Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran.
Aims:
Prediction of oral acute toxicity of organophosphates using QSAR methods.
Background:
Prediction of oral acute toxicity of organophosphates (including some pesticides and insecticides) using GA-MLR and BPANN methods.
Objective:
The aim of the present study was to develop quantitative structure-activity relationship (QSAR) models, based on molecular descriptors to predict the oral acute toxicity (LD50) of organophosphate compounds.
Methods:
The QSAR models based on genetic algorithm-multiple linear regression (GA-MLR) and back-propagation artificial neural network (BPANN) methods were proposed. The prediction experiment showed that the BPANN method was a reliable model for screening molecular descriptors, and molecular descriptors obtained by BPANN models could well characterize the molecular structure of each compound.
Results:
It was indicated that among molecular descriptors to predict the LD50 of organophosphates, ALOGP2, RDF030u, RDF065p and GATS5m descriptors have more importance than the other descriptors. Also BPANN approach with the values of root mean square error (RMSE= 0.00168), square correlation coefficient (R2 = 0.9999) and absolute average deviation (AAD=0.001675045) gave the best outcome, and the model predictions were in good agreement with experimental data.
Conclusion:
The proposed model may be useful for predicting LD50 of new compounds of similar class.
Related Concept Videos
01:26Anticholinesterase Agents: Poisoning and Treatment
Irreversible agents form a strong bond with the cholinesterase enzyme, making it inactive. The breakdown of the phosphorylated enzyme is...
01:22Indirect-Acting Cholinergic Agonists: Pharmacokinetics
Reversible agents containing quaternary amines, such as neostigmine and edrophonium, are not easily absorbed orally because they...
01:26Toxic Reactions: Overview
Toxicity falls into two primary categories: local and systemic.
Local toxicity appears at the exposure site, such as protein denaturation caused by caustic substances.
In contrast, systemic toxicity requires the toxic agent's absorption and distribution,...
01:28Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
01:29Indirect-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship
Reversible inhibitors display short to medium durations of action. Short-acting agents include simple alcohols with...
01:18Indirect-Acting Cholinergic Agonists: Mechanism of Action
Reversible inhibitors like edrophonium bind to a specific part of the enzyme called the anionic catalytic site. They form noncovalent bonds, which means they are not strongly attached to the enzyme. This creates a temporary and less stable enzyme–inhibitor complex,...