An Assessment of Polycyclic Aromatic Hydrocarbons Using Estimation Programs

In the environment, the class of chemicals known as polycyclic aromatic hydrocarbons (PAHs) behave somewhat differently. This review covers situations where PAHs can be 'labile' and where they can be persistent. The in-silico prediction of toxicity and the properties of selected 29 PAHs we...

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Published in:	Toxics (Basel) Vol. 12; no. 8; p. 592
Main Authors:	Femi-Oloye, Oluwabunmi P, Sutton, Ryen T, Gordon, Heidi D, Ain Das, Ayush, Morenikeji, Grace O, Odorisio, Melissa K, Francestscu, Ovidiu D, Myers, Ryan L, Oloye, Femi F
Format:	Journal Article
Language:	English
Published:	Switzerland MDPI AG 15-08-2024 MDPI
Subjects:	Bioaccumulation biodegradation Biological magnification Cellulose environmental factor Environmental protection Food contamination & poisoning Molecular chains Molecular weight Mutagenicity Pollutants Polycyclic aromatic hydrocarbons Proteins Review Sediments Software Toxicity Toxicity testing toxicity biodegradation molecular weight environmental factor polycyclic aromatic hydrocarbons
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Summary:	In the environment, the class of chemicals known as polycyclic aromatic hydrocarbons (PAHs) behave somewhat differently. This review covers situations where PAHs can be 'labile' and where they can be persistent. The in-silico prediction of toxicity and the properties of selected 29 PAHs were estimated using programs developed by the U.S. Environmental Protection Agency (EPA), such as the Estimation Programs Interface (E.P.I.) and the Toxicity Estimation Software Tool (version 5.1.2) (TEST), with online software such as SwissADME and SwissDock. TEST was used to estimate the LC of the fathead minnow (with a range of 14.53 mg/L for 1-indanone and 2.14 × 10 mg/L for cyclopenta[c,d]pyrene), the LC of (with a range of 14.95 mg/L for 1-indanone and 7.53 × 10 mg/L for coronene), the IGC of (with a range of 66.14 mg/L for 1-indanone and 0.36 mg/L for coronene), the bioconcentration factor (8.36 for 1,2-acenaphthylenedione and 910.1 for coronene), the developmental toxicity (0.30 (-) for 1,2-acenaphthylenedione and 0.82 (+) for 4-hydroxy-9-fluorenone), and the mutagenicity (0.25 (-) for 2-methyl-9-fluorenone and 1.09 (+) for coronene). The carbon chain and molecular weight have a significant effect on the properties of PAHs. Overall, it was found that PAHs with a lower molecular weight (LMW) have a higher water solubility and LC value and a smaller LogKow value, whereas the opposite is true for heavier PAHs, with TEST predicting that PAHs with an MW of over 168.2 g/mol, with a few exceptions, are mutagenic. Hence, LMW PAHs have a higher potential to be in the environment but are less toxic.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 ObjectType-Review-3 content type line 23
ISSN:	2305-6304 2305-6304
DOI:	10.3390/toxics12080592