Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Physical Properties Affecting Solubility

Physical Properties Affecting Solubility

Solutions of Gases in Liquids
As for any solution, the solubility of a gas in a liquid is affected by the attractive intermolecular forces between solute and solvent species. Unlike solid and liquid solutes, however, there is no solute-solute intermolecular attraction to overcome when a gaseous solute dissolves in a liquid solvent since the atoms or molecules comprising a gas are far separated and experience negligible interactions. Consequently, solute-solvent interactions are the sole...

Factors Influencing Drug Absorption: Physicochemical Parameters

Factors Influencing Drug Absorption: Physicochemical Parameters

The physicochemical characteristics of drugs play a crucial role in formulating stable and bioavailable drug products. The solubility of a drug, governed by the varying pH along the GI tract and its dissociation constant (pKa), is pivotal in determining its ionization state and absorption rate. Notably, weak acids and bases remain unionized and are absorbed more rapidly.
Enhanced drug absorption can be achieved by reducing particle sizes and increasing surface areas, thereby facilitating...

Factors Affecting Drug Biotransformation: Physicochemical and Chemical Properties of Drugs

Factors Affecting Drug Biotransformation: Physicochemical and Chemical Properties of Drugs

A drug's physicochemical properties fundamentally influence its metabolism. For instance, a drug's molecular size and shape critically determine its interaction with enzymes and transporters — larger drugs may face difficulty reaching enzyme active sites, altering their metabolic pathways. The pKa of a drug, which establishes its ionization state, can impact its solubility and absorption, thereby influencing metabolism.
The drug's acidity or basicity is essential in determining the metabolic...

Predicting Reaction Outcomes

Predicting Reaction Outcomes

Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...

Predicting Molecular Geometry

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

Physiological Pharmacokinetic Models: Assumption with Protein Binding

Physiological Pharmacokinetic Models: Assumption with Protein Binding

Physiological models with protein binding in pharmacokinetics offer a sophisticated approach to understanding drug disposition. These models consider drug-protein interactions, enabling them to effectively predict drug concentrations in different organs and tissues. This precision aids in accurate drug dosing, providing a significant advantage over conventional models. A key process within these models is equilibration, which ensures that drug concentrations achieve a steady state within the...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Prediction of Human Lethal Doses and Concentrations of MEIC Chemicals from Rodent LD<sub>50</sub> Values: An Attempt to Make Some Reparation.

Alternatives to laboratory animals : ATLA·2021

Same author

Classification (Agonist/Antagonist) and Regression "Structure-Activity" Models of Drug Interaction with 5-HT6.

Central nervous system agents in medicinal chemistry·2018

Same author

Aqueous Drug Solubility: What Do We Measure, Calculate and QSPR Predict?

Mini reviews in medicinal chemistry·2018

Same author

In silico Prediction of Aqueous Solubility: a Comparative Study of Local and Global Predictive Models.

Molecular informatics·2016

Same author

Physicochemical property profile for brain permeability: comparative study by different approaches.

Journal of drug targeting·2016

Same author

Use of artificial neural networks in the QSAR prediction of physicochemical properties and toxicities for REACH legislation.

Methods in molecular biology (Clifton, N.J.)·2014

Search research articles

Related Experiment Video

Updated: May 18, 2026

Computational Prediction of Amino Acid Preferences of Potentially Multispecific Peptide-Binding Domains Involved in Protein-Protein Interactions

Computational Prediction of Amino Acid Preferences of Potentially Multispecific Peptide-Binding Domains Involved in Protein-Protein Interactions

Published on: January 26, 2024

Prediction of physicochemical properties.

John C Dearden¹

¹School of Pharmacy & Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK. j.c.dearden@ljmu.ac.uk

Methods in Molecular Biology (Clifton, N.J.)

|September 26, 2012

Summary

Accurate prediction of xenobiotic interactions relies on calculating physicochemical properties. This study details in silico methods for partition coefficient, aqueous solubility, and pKa, crucial for toxicity assessments.

Area of Science:

Computational toxicology
cheminformatics
Drug discovery

Background:

Physicochemical properties govern xenobiotic interactions with biological systems.
Computational toxicity prediction heavily depends on these properties.
Reliable in silico methods for property calculation are essential.

Purpose of the Study:

To review and recommend in silico methods for calculating key physicochemical properties.
To discuss the application of quantitative structure-property relationships (QSPRs) for property prediction.
To provide guidelines for developing QSPRs and quantitative structure-activity relationships (QSARs).

Main Methods:

Discussion of calculation methods for partition coefficient, aqueous solubility, and pKa.

More Related Videos

Protein Target Prediction and Validation of Small Molecule Compound

Protein Target Prediction and Validation of Small Molecule Compound

Published on: February 23, 2024

Related Experiment Videos

Last Updated: May 18, 2026

Computational Prediction of Amino Acid Preferences of Potentially Multispecific Peptide-Binding Domains Involved in Protein-Protein Interactions

Computational Prediction of Amino Acid Preferences of Potentially Multispecific Peptide-Binding Domains Involved in Protein-Protein Interactions

Published on: January 26, 2024

Protein Target Prediction and Validation of Small Molecule Compound

Protein Target Prediction and Validation of Small Molecule Compound

Published on: February 23, 2024

Review of software for physicochemical property prediction.

Analysis of quantitative structure-property relationships (QSPRs).

Main Results:

Key physicochemical properties like partition coefficient, aqueous solubility, and pKa are vital for toxicity prediction.
Various QSPR models and software tools can reliably calculate these properties.
Guidelines for developing robust QSPR/QSAR models are presented.

Conclusions:

Accurate in silico calculation of physicochemical properties is critical for computational toxicology.
The study provides a comprehensive overview and recommendations for property prediction methods.
Adherence to development guidelines ensures reliable QSPR/QSAR models for toxicity assessment.