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
Toxicology Center, University of Saskatchewan, Saskatoon, SK S7N 5B3, Canada.
Division of Biological and Health Sciences, University of Pittsburgh at Bradford, Bradford, PA 16701, USA.
Toxics. 2024 Aug 15;12(8):592. doi: 10.3390/toxics12080592.
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.
在环境中，被称为多环芳烃（PAHs）的一类化学物质表现有所不同。本综述涵盖了PAHs可能“不稳定”以及可能持久存在的情况。使用美国环境保护局（EPA）开发的程序，如估算程序接口（E.P.I.）和毒性估算软件工具（版本5.1.2）（TEST），以及在线软件如SwissADME和SwissDock，对选定的29种PAHs的毒性和性质进行了计算机模拟预测。TEST用于估算黑头呆鱼的半数致死浓度（1-茚酮的范围为14.53 mg/L，环戊[c,d]芘的范围为2.14×10 mg/L）、 的半数致死浓度（1-茚酮的范围为14.95 mg/L，晕苯的范围为7.53×10 mg/L）、 的半数抑制浓度（1-茚酮的范围为66.14 mg/L，晕苯的范围为0.36 mg/L）、生物富集因子（1,2-苊二酮为8.36，晕苯为910.1）、发育毒性（1,2-苊二酮为0.30（-），4-羟基-9-芴酮为0.82（+））以及致突变性（2-甲基-9-芴酮为0.25（-），晕苯为1.09（+））。碳链和分子量对PAHs的性质有显著影响。总体而言，发现分子量较低（LMW）的PAHs具有较高的水溶性和半数致死浓度值以及较小的辛醇-水分配系数对数值，而较重的PAHs则相反，TEST预测分子量超过168.2 g/mol的PAHs，少数情况除外，具有致突变性。因此，低分子量PAHs在环境中的存在潜力较高，但毒性较小。
