Evaluating different web applications to assess the toxicity of plasticizers

Abstract

Plasticizers increase the flexibility of plastics. As environmental leachates they lead to increased water and soil pollution, as well as to serious harm to human health. This study was set out to explore various web applications to predict the toxicological properties of plasticizers. Web-based tools (e.g., BOILED-Egg, LAZAR, PROTOX-II, CarcinoPred-EL) and VEGA were accessed via an 5th–10th generation computer in order to obtain toxicological predictions. Based on the LAZAR mutagenicity assessment was only bisphenol F predicted as mutagenic. The BBP and DBP in RF; DEHP in RF and XGBoost; DNOP in RF and XGBoost models were predicted as carcinogenic in the CarcinoPred-EL web application. From the bee predictive model (KNN/IRFMN) BPF, di-n-propyl phthalate, diallyl phthalate, dibutyl phthalate, and diisohexyl phthalate were predicted as strong bee toxicants. Acute toxicity for fish using the model Sarpy/IRFMN predicted 19 plasticizers as strong toxicants with LC50 values of less than 1 mg/L. This study also considered plasticizer effects on gastrointestinal absorption and other toxicological endpoints.

Milk Adulteration Testing and Analysis (MATA) kit for rapid detection of cow milk adulterated with urea and glucose at low cost

“…The ProTox-III software helps predict the probability of toxicity of a particular compound and its analogs to humans. The simpli ed molecular-input line-entry system (SMILES) was used to forecast toxicity and present the test molecules' structural data (Arulanandam et al, 2022). Query input followed by the checklist gives the user a provision to select the toxicity prediction model based on four major categories: a.…”

Toxicity prediction and analysis of flavonoid apigenin as a histone deacetylase inhibitor: An in silico approach

“…The bacterial reverse mutation assay (AMES test) is the most routinely used assay to gure out the mutagenic characteristic of any chemical substance. Lazar, a web-based tool helps in the forecasting of complicated toxicological outcomes such as reproductive toxicity, carcinogenicity, blood brain barrier permeation and long-term toxic effects (Arulanandam et al, 2022). To generate predictions of unknown chemical compounds, lazar inputs data from experimental ndings by using data mining algorithms.…”

“…Human intestinal absorption (HIA), the white region of the plot is the total of the rate of intestinal absorption plus the bioavailability of the unchanged portion of the chemical substance that ascends to the systemic circulation. The endothelium of cerebral arteries contains P-glycoprotein (Pgp) which is having role as a defense barrier in the brain by restricting the entry of xenobiotics from the systemic circulation which is represented by the yellow region of the plot (Cezario et al, 2022).Based on the BOILED-Egg plot analysis, compounds seen in the yellow region of the plot were considered to have higher blood-brain barrier permeability, whereas compounds found in the white region of the plot were considered to have higher gastrointestinal absorption properties (Arulanandam et al, 2022). Results from the Fig.…”

“…Testing on animals are an essential milestone for assessing the probable lethality of newly developed drugs and cosmetics. In silico prediction approaches provide an alternate option to elucidate the preclinical drug discovery process and also it has an advantage as minimizing the time, expenditure, and testing on animals that are involved (Arulanandam et al, 2022). Toxicological risk assessment is progressively being executed by computer-based (in silico) forecasting, yet there remains a bit of scepticism about these approaches.…”

Atomistic Origins of Resurrection of Aged Acetylcholinesterase by quinone methide precursors

“…To evaluate the toxicity of the compounds using a safe computational method, an internet-based software, the ProTox-II 323 server, was employed to determine the toxic effects of the selected ligands based on their interaction energy, molecular docking overlay, and binding energy, as described by Banerjee & Ulker (2022) [29]. This plataform is capable of measuring various toxicological endpoints, including the median lethal dose (LD50), immunotoxicity, cytotoxicity, and organ toxicity such as hepatotoxicity, as highlighted in previous studies [30,31].…”