Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Allergic Reactions02:06

Allergic Reactions

Overview
Mass Spectrometry: Aromatic Compound Fragmentation01:23

Mass Spectrometry: Aromatic Compound Fragmentation

Upon ionization, aromatic compounds generate a molecular ion that is observed as a prominent peak in their mass spectra. For example, the molecular ion peak for benzene appears at a mass-to-charge ratio of 78, while toluene is observed at a mass-to-charge ratio of 92. The molecular ion benzene is highly stable and does not readily undergo further fragmentation due to the significant amount of energy required to disrupt the aromatic stability of the benzene ring. In contrast, the molecular ion...
Aromatic Compounds: Overview01:25

Aromatic Compounds: Overview

In general, the term ‘aromatic’ indicates a pleasant smell or fragrance from fresh flowers, freshly prepared coffee, etc. In the early history of organic chemistry, many benzene derivatives were isolated from the pleasant odor oils of the plants. For example, vanillin was isolated from the oil of vanilla, methyl salicylate from the oil of wintergreen, and cinnamaldehyde from the oil of cinnamon. They all had a pleasant odor; hence the name aromatic was given.
In 1825, Faraday isolated benzene...
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
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 its...

You might also read

Related Articles

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

Sort by
Same author

Scope and limitation of some approaches to predicting contact hypersensitivity.

Toxicology in vitro : an international journal published in association with BIBRA·2010
Same author

Provocative use test of nickel coins in nickel-sensitized subjects and controls.

The British journal of dermatology·2003
Same author

Factors determining percutaneous metal absorption.

Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association·2002
Same author

Human stratum corneum adsorption of nickel salts. Investigation of depth profiles by tape stripping in vivo.

Acta dermato-venereologica. Supplementum·2002
Same author

In vitro permeation of nickel salts through human stratum corneum.

Acta dermato-venereologica. Supplementum·2002
Same author

Human stratum corneum penetration by nickel. In vivo study of depth distribution after occlusive application of the metal as powder.

Acta dermato-venereologica. Supplementum·2002

Related Experiment Video

Updated: Jun 10, 2026

Rapid Collection of Floral Fragrance Volatiles using a Headspace Volatile Collection Technique for GC-MS Thermal Desorption Sampling
05:22

Rapid Collection of Floral Fragrance Volatiles using a Headspace Volatile Collection Technique for GC-MS Thermal Desorption Sampling

Published on: December 10, 2019

Fragrance allergens: Classification and ranking by QSAR.

J J Hostýnek1, P S Magee

  • 1Euromerican Technology Resources, Inc., Lafayette, CA 94549, USA; UCSF School of Medicine, Department of Dermatology, San Francisco, CA 94143 USA.

Toxicology in Vitro : an International Journal Published in Association with BIBRA
|July 27, 2010
PubMed
Summary

Quantitative structure-activity relationship (QSAR) models accurately predict skin penetration and immune responses for fragrance chemicals. These validated models show high sensitivity and specificity in identifying potential allergens.

More Related Videos

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
05:47

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

Published on: August 28, 2019

Real-time In Vitro Monitoring of Odorant Receptor Activation by an Odorant in the Vapor Phase
09:53

Real-time In Vitro Monitoring of Odorant Receptor Activation by an Odorant in the Vapor Phase

Published on: April 23, 2019

Related Experiment Videos

Last Updated: Jun 10, 2026

Rapid Collection of Floral Fragrance Volatiles using a Headspace Volatile Collection Technique for GC-MS Thermal Desorption Sampling
05:22

Rapid Collection of Floral Fragrance Volatiles using a Headspace Volatile Collection Technique for GC-MS Thermal Desorption Sampling

Published on: December 10, 2019

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
05:47

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

Published on: August 28, 2019

Real-time In Vitro Monitoring of Odorant Receptor Activation by an Odorant in the Vapor Phase
09:53

Real-time In Vitro Monitoring of Odorant Receptor Activation by an Odorant in the Vapor Phase

Published on: April 23, 2019

Area of Science:

  • Toxicology
  • Computational Chemistry
  • Dermatology

Background:

  • Quantitative structure-activity relationship (QSAR) models are crucial for predicting chemical properties.
  • Assessing skin penetration and cell-mediated immunity is vital for identifying potential allergens.
  • Fragrance chemicals require rigorous safety evaluations due to common use.

Purpose of the Study:

  • To validate existing QSAR models for predicting skin penetration and cell-mediated immunity.
  • To evaluate the discriminating and grading power of QSAR models on known fragrance allergens.
  • To test the performance of classification and rank models for allergen identification.

Main Methods:

  • Validation of QSAR models using a test set of 74 fragrance chemicals (allergens and non-allergens).
  • Classification test based on human experience; rank model tested with human and guinea pig data.
  • Performance metrics included sensitivity, specificity, and concordance.

Main Results:

  • The classification model achieved 90% sensitivity and 100% specificity on 62 compounds, with 92% concordance.
  • The rank model correctly graded 88% of compounds, showing 95% sensitivity for allergens.
  • Combined models demonstrated 93% overall concordance on the test set.

Conclusions:

  • Validated QSAR models demonstrate significant potential for predicting skin sensitization and classifying fragrance chemicals.
  • The models show high accuracy in identifying allergens, aiding in risk assessment and product safety.
  • Further refinement could improve classification of indeterminate compounds and enhance grading accuracy.