Abstract
Toxicity is important factor to human and environment and can be tested in lab and by computerized models. ProTox-II is in Silico method to assess safety of chemicals to minimize risk health threating to human and other living organisms in nature. Taste of material is another character can be calculated in Silico model like virtualtaste. Here, first attempt of using two computerized methods and hypothetical partial degradation products of four toxics materials used to control agricultural productivity was carried out to predicate taste and toxicity characters. LD50, Toxicity Class, organ and end point toxicities, Tox21-Nuclear receptor signaling and stress response pathways of Chlorfenvinphos, Dichlofluanid, Fonofos, and Methacrifos with their hypothetical degradation products were calculated. Hypothetical degradation products were a results of (C-C, C-O, C-N, C-S, C-P, P-O, P-S, or N-S) bond breakage. The hypothesized degradation chemicals showed that most of them were with sour taste and their toxicity were less class compared to the parent compound but not to non-toxic material (Class 6, LD50 more than 5000 mg/kg). Also, they were structurally toxics and could be interact with molecular cellular target resulting than parent compound if they presented in required concentration.
Highlights
Toxicity is a major challenge to environment caused by industrial and urban contaminations that threats living things even at low concentration
They were structurally toxics and could be interact with molecular cellular target resulting than parent compound if they presented in required concentration
Online website calculations that presented in Table 1. showed that numerical data of all calculated molecules were ranged as below: Bitter taste: 0.576 -0.81, Sweet taste: 0.504-0.821, Sour taste: 0.5-0.994, LD50: 3-3460, toxicity: 1-5, Hepatotoxicity: 0.54-0.87, Carcinogenicity: 0.51-0.73, Immunotoxicity: 0.73-0.99, Mutagenicity:0.54-0.90, Cytotoxicity: 0.66-0.88, Aryl hydrocarbon Receptor (AhR): 0.65-1, Androgen Receptor (AR): 0.94-1, Androgen Receptor Ligand Binding Domain (AR-LBD): 0.95-0.99, Aromatase: 0.55-1, Estrogen Receptor Alpha (ER): 0.71-0.98, Estrogen Receptor Ligand Binding Domain (ER-LBD): 0.86-0.99, Peroxisome Proliferator Activated Receptor Gamma (PPAR-Gamma): 0.87-0.99, Nuclear factor-like 2/antioxidant responsive element: 0.5-1, Heat shock factor response element (HSE): 0.5-1, Mitochondrial Membrane Potential (MMP): 0.53-0.99, Phosphoprotein (Tumor Supressor) p53: 0.77-1, and ATPase family AAA domaincontaining protein 5 (ATAD5): 0.92-1
Summary
Toxicity is a major challenge to environment caused by industrial and urban contaminations that threats living things even at low concentration. Synthesized sulphur or phosphorous pesticide, insecticide, fungicide, acaricide, and other classes contribute in increasing health threating to human and other living organisms in nature The persistence of these compounds is contamination source to food chain and health problem [1, 2]. In drug and food industry, taste is an important factor beside other basic issue This factor can be predicted by in Silico method through http://virtualtaste.charite.de/VirtualTaste/ website. This predication may light us and others to probable use of new synthesized derivatives in food or drug industry. The purpose of this article and calculations is to lead the way to others especially in Iraq to do their calculations before involving in real experiments and estimate the toxicity to prevent it or reduce it to minimum numbers
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