Predicting acute contact toxicity of organic binary mixtures in honey bees (A. mellifera) through innovative QSAR models

E Carnesecchi, AA Toropov, AP Toropova… - Science of the Total …, 2020 - Elsevier
Pollinators such as honey bees are of considerable importance, because of the crucial
pollination services they provide for food crops and wild plants. Since bees are exposed to a …

The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models

AA Toropov, I Raška Jr, AP Toropova… - Science of the Total …, 2019 - Elsevier
Acetylcholinesterase (AChE) inhibitors, dihydrofolate reductase inhibitors (DHFR), Toxicity
in Tetrahymena pyriformis (TP), Acute Toxicity in fathead minnow (TFat), Water solubility …

Quantitative structure–activity relationship (QSAR) models for color and COD removal for some dyes subjected to electrochemical oxidation

KS Hirpara, UD Patel - Environmental Technology, 2023 - Taylor & Francis
Electrochemical oxidation is an efficient method for the destruction of dyes in wastewater
streams. The experimental conditions during electrochemical oxidation (EO) and molecular …

The Monte Carlo method as a tool to build up predictive QSPR/QSAR

AA Toropov, AP Toropova - Current Computer-Aided Drug …, 2020 - ingentaconnect.com
Background: The Monte Carlo method has a wide application in various scientific
researches. For the development of predictive models in a form of the quantitative structure …

The index of ideality of correlation: models for flammability of binary liquid mixtures

AP Toropova, AA Toropov, E Carnesecchi, E Benfenati… - Chemical Papers, 2020 - Springer
Data on flammability of binary liquid mixtures are necessary to rational classification of
different binary mixtures of liquids. List of corresponding binary mixtures, which have …

A new approach to model isobaric heat capacity and density of some nitride-based nanofluids using Monte Carlo method

K Jafari, MH Fatemi - Advanced Powder Technology, 2020 - Elsevier
A serious gap in the field of nanofluids' modeling is disregarding the effect of molecular
structure that must be highlighted. For the first time, the Monte Carlo method was utilized to …

Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential

AP Toropova, AA Toropov, AM Veselinović… - Molecular and Cellular …, 2019 - Springer
Mutagenicity is the ability of a substance to induce mutations. This hazardous ability of a
substance is decisive from point of view of ecotoxicology. The number of substances, which …

Application of the monte carlo method for the prediction of behavior of peptides

AP Toropova, AA Toropov - Current Protein and Peptide …, 2019 - ingentaconnect.com
Prediction of physicochemical and biochemical behavior of peptides is an important and
attractive task of the modern natural sciences, since these substances have a key role in life …

Development of quantitative structure-property relationship model for predicting the field sampling rate (Rs) of Chemcatcher passive sampler

Y Wang, H Liu, X Yang - Environmental Science and Pollution Research, 2020 - Springer
Passive sampling technology has been considered as a promising tool to measure the
concentration of environmental contaminants. With this technology, sampling rate (R s) is an …

SMILES and Quasi-SMILES Descriptors in QSAR/QSPR Modeling of Diverse Materials Properties in Safety and Environment Application

Y Pan, X Zhang, J Jiang - QSPR/QSAR Analysis Using SMILES and Quasi …, 2023 - Springer
A brief summary of QSAR/QSPR methodology, together with an explanation of the approach
using SMILES and quasi-SMILES descriptors to study diverse hazardous characteristics of …