ArticleJournal of molecular modeling2025
Investigation of structural, electronic and toxicity profiles of pyrene, benzo[e]pyrene, and their ozonolysis products by using computational methods.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextPolycyclic aromatic hydrocarbons (PAHs) have a substantial impact on the decomposition process of the atmosphere and the hydrosphere and also pose health risks due to toxicity and long-range transport capabilities. Despite extensive experimental and field studies, the detailed molecular-level understanding of their chemical reactivity, transformation pathways and toxicity after ozonolysis remains limited. This study investigates the structural, electronic and toxicological changes occurring to PAH (pyrene and benzo[e]pyrene) upon ozonolysis using a quantum chemical approach. Ozonolysis products of pyrene and benzo[e]pyrene exhibit altered stability and reactivity, which suggests that they are unlikely to participate in subsequent atmospheric reactions. Importantly, the toxicity assessment of these compounds indicates that products are less toxic than parental compounds, except pyrene mono-ozonide and benzo[e]pyrene dialdehyde. By integrating these insights, environmental simulations can better predict the behaviour of PAHs in the atmosphere and their role in ozone decomposition, contributing to the development of a more accurate atmospheric model.
methodsGaussian 09 software is used to carry out Density Functional Theory calculations for investigating electronic and structural properties of PAHs and their ozonolysis products. The B3LYP, M06-2X, ωB97XD, PW6B95 and PBE0 functionals with basis sets 6-311++G(d,p), def2-TZVP and cc-pVTZ are employed to determine the suitable method. Among all, B3LYP/6-311++G(d,p) demonstrates better alignment with experimental data for pyrene. Therefore, B3LYP/6-311++G(d,p) level of theory is used to analyse the HOMO-LUMO, electrostatic potential and frequency of reactants and product molecules. The toxicity profile of these compounds is assessed using the ecological structure activity relationships (ECOSARV2.2) software, which estimates their environmental exposure risk.
Indexed as
Identifiers
40553199What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.