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Aromatic Compounds: Overview01:25

Aromatic Compounds: Overview

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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...
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Nucleophilic Aromatic Substitution: Addition–Elimination (SNAr)01:30

Nucleophilic Aromatic Substitution: Addition–Elimination (SNAr)

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Nucleophilic substitution in aromatic compounds is feasible in substrates bearing strong electron-withdrawing substituents positioned ortho or para to the leaving group. The reaction proceeds via two steps: the addition of the nucleophile and the elimination of the leaving group.
The reaction begins with an attack of the nucleophile on the carbon that holds the leaving group. This results in the delocalization of the π electrons over the ring carbons. The resonance interaction between...
4.6K
Nucleophilic Aromatic Substitution: Elimination–Addition01:11

Nucleophilic Aromatic Substitution: Elimination–Addition

5.0K
Simple aryl halides do not react with nucleophiles. However, nucleophilic aromatic substitutions can be forced under certain conditions, such as high temperatures or strong bases. The mechanism of substitution under such conditions involves the highly unstable and reactive benzyne intermediate. Benzyne contains equivalent carbon centers at both ends of the triple bond, each of which is equally susceptible to nucleophilic attack. This 50–50 distribution of products is...
5.0K
NMR Spectroscopy of Aromatic Compounds01:14

NMR Spectroscopy of Aromatic Compounds

6.2K
Aromatic compounds can be identified or analyzed using proton NMR and carbon‐13 NMR. Typically, aromatic hydrogens or hydrogens directly bonded to the aromatic rings are strongly deshielded by the aromatic ring current. Therefore, they absorb in the range of 6.5–8.0 ppm in proton NMR spectra. For instance, aromatic hydrogens directly bonded to the benzene ring absorb at 7.3 ppm. However, aromatic hydrogens of larger rings absorb farther upfield or downfield than the ideal range.
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Nomenclature of Aromatic Compounds with a Single Substituent01:23

Nomenclature of Aromatic Compounds with a Single Substituent

10.0K
Benzene is the simplest aromatic hydrocarbon or arene. The IUPAC names for simple monosubstituted benzene derivatives are derived by adding the substituent's name as a prefix to the parent benzene. For example, halobenzene, where the halogen could be fluoro (F), chloro (Cl), bromo (Br), and iodo (I).
10.0K
Five-Membered Heterocyclic Aromatic Compounds: Overview01:13

Five-Membered Heterocyclic Aromatic Compounds: Overview

5.3K
Heterocyclic aromatic compounds are cyclic compounds that are aromatic and have one or more heteroatoms—atoms other than carbon, in the ring. Depending upon the number of atoms present in the ring, they can be either five or six-membered. Examples of five-membered heterocyclic aromatic compounds include pyrrole, furan, thiophene, and imidazole. Pyrrole consists of one nitrogen atom having one lone pair of electrons. Furan and thiophene have one oxygen and one sulfur heteroatom,...
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A Modified QuEChERS-HPLC Method for Detection of Polycyclic Aromatic Hydrocarbons in Zebrafish Embryos Exposed to Fine Particulate Matter
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Challenging Additivity: Comparing Predicted and Observed AhR Activity of Polycyclic Aromatic Compound (PAC) Mixtures

Kristin M Eccles1, Kimberly Gaston2, Emily M Green2

  • 1Environmental Health Science and Research Bureau, Healthy Environments and Consumer Safety Branch, Health Canada, Ottawa, Ontario K1A 0K9, Canada.

Environmental Science & Technology
|January 21, 2026
PubMed
Summary

Inactive chemicals skew environmental mixture toxicity predictions. Prioritizing active polycyclic aromatic compounds (PACs) and using generalized concentration addition (GCA) with benchmark concentration (BMC) modeling improves accuracy for aryl hydrocarbon receptor (AhR) risk assessment.

Keywords:
additivitybenchmark concentrationbioassaychemical mixturesmodelingpotency

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Area of Science:

  • Environmental Chemistry
  • Toxicology
  • Risk Assessment

Background:

  • Class-based cumulative risk assessment is used for high-priority environmental contaminants like polycyclic aromatic compounds (PACs).
  • Uncertainties exist in applying these models, particularly regarding the influence of inactive chemicals on mixture toxicity predictions.
  • Predicting aryl hydrocarbon receptor (AhR)-mediated toxicity of PAC mixtures requires refined modeling strategies.

Purpose of the Study:

  • To evaluate the impact of inactive chemicals on mixture modeling outcomes for PACs.
  • To explore strategies for improving the prediction of AhR-mediated toxicity of PAC mixtures.
  • To compare the performance of different mixture models (CA, IA, GCA) and concentration-response metrics (EC10, BMC10).

Main Methods:

  • An in vitro AhR reporter gene assay was used to test seven defined mixtures of active and inactive PACs.
  • Observed concentration-response curves were compared against predictions from concentration addition (CA), independent action (IA), and generalized concentration addition (GCA) models.
  • Both effective concentration eliciting 10% response (EC10) and benchmark concentration (BMC10) approaches were utilized.

Main Results:

  • Including inactive chemicals without scaling consistently overestimated toxicity, especially in models assuming equal efficacy.
  • Predictive accuracy improved significantly across all models when mixtures were restricted to active chemicals with scaled contributions.
  • Generalized concentration addition (GCA) paired with benchmark concentration (BMC10) modeling demonstrated the best agreement with measured responses, effectively accommodating partial agonists.

Conclusions:

  • A pragmatic, mechanism-based framework for environmental mixture modeling is supported.
  • This framework prioritizes active components, scales their contributions, and utilizes BMC-based methods for potency estimation.
  • Refined mixture modeling, excluding inactive components and using GCA with BMC, enhances the accuracy of AhR-mediated toxicity assessments for PACs.