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Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
(Academic Press Inc Elsevier Science, 2019-04)
Water solubility is a key physicochemical parameter in pesticide control and regulation, although sometimes its experimental determination is not an easy task. In this study, we present Quantitative Structure-Property ...
QSPR study of the Henry's law constant for heterogeneous compounds
(Institution of Chemical Engineers, 2020-02)
We establish a Quantitative Structure-Property Relationships study on the Henry's law constant of 530 heterogeneous compounds, including pesticides, solvents, aromatic hydrocarbons and persistent pollutants. The multivariable ...
Prediction of the aqueous solubility of diverse compounds by 2D-QSPR
(Elsevier Science, 2020-03)
Non conformational QSPR models were built for the aqueous solubility (mol/L) at 25 °C of 5610 structurally heterogeneous compounds, including pesticides, drugs and solvents, among others, with a wide range of aqueous ...
Behaviour of N-CH3 Group in Tropane Alkaloids and Correlations in their Properties
(Paripex, 2018-10)
In this work, the influence of common >N-CH3 group present in the three free base, cationic and hydrochloride/bromide structures of scopolamine, heroin, morphine, cocaine and tropane alkaloids in gas and aqueous solution ...
Analizando the effects of halogen on properties of a halogenated series of R and S enantiomers analogues alkaloid cocaine-X, X=F, Cl, Br, I.
(Paripex, 2017-12)
The volumes and weight molecular of all members of both series are relationed with the Van der Waals radius X distances with the electronegativities and R of X suggesting that these two properties have influence on the ...
A retention index-based QSPR model for the quality control of rice
(Academic Press Ltd - Elsevier Science Ltd, 2018-01)
The purpose of work presented here was to calibrate and validate a mathematical model based on a quantitative structure-property relationship for modeling the retention indices (I) of 137 volatile organic compounds (VOCs) ...
QSAR models for insecticidal properties of plant essential oils on the housefly (Musca domestica L.)
(Taylor & Francis Ltd, 2021-03)
The fumigant and topical activities exhibited by 27 plant-derived essentials oils (EOs) on adult M. domestica housefly are predicted through the Quantitative Structure-Activity Relationship (QSAR) theory. These molecular ...
Quantitative Structure-Property Relationships for Predicting the Retention Indices of Fragrances on Stationary Phases of Different Polarity
(Asociación Química Argentina, 2017-11)
El objetivo de este trabajo fue el desarrollo de relaciones cuantitativas estructura–propiedad predictivas para el modelado de índices de retención (I) de fragancias, medidas en tres fases estacionarias de diferente ...
MoDeSuS: A machine learning tool for selection of molecular descriptors in qsar studies applied to molecular informatics
(Hindawi Publishing Corporation, 2019-02)
The selection of the most relevant molecular descriptors to describe a target variable in the context of QSAR (Quantitative Structure-Activity Relationship) modelling is a challenging combinatorial optimization problem. ...
QSAR Classification of Anticancer Heterocyclichydrazones with Reactivity Descriptors
(IGI GLOBAL, 2021-01)
In this study, validated PLS-DA models that discriminate heterocyclichydrazones with potentanticancer activity (GI50/IC50<50x10-6M) from those with low activity (GI50/IC50>=50x10-6M) against the cancer cell lines HCT-116 ...