QSTR with Extended Topochemical Atom Indices. 4. Modeling of the Acute Toxicity of Phenylsulfonyl Carboxylates toVibrio fischeriusing Principal Component Factor Analysis and Principal Component Regression Analysis

Abstract

The present paper deals with modeling of the acute toxicity of 56 phenylsulfonyl carboxylates to Vibrio fischeri. Principal component factor analysis has been used as the data-preprocessing step for the selection of independent variables for the subsequent multiple regression analysis. The statistical quality of the best model using ETA descriptors is as follows: n 56, Q 2 0.726, R a 2 0.837, R 0.923, F 57.4 (df 5, 50), s 0.186, AVRES 0.136. Attempt has also been made to model the data set with different non-ETA parameters (topological indices including Wiener, Hosoya Z, molecular connectivity, kappa shape, Balaban J and E-State parameters apart from physicochemical parameters like AlogP98, MolRef and H-bond-acceptor) and the best model shows the following quality: n 56, Q 2 0.763, R a 2 0.798, R 0.903,

QSTR with extended topochemical atom (ETA) indices. 14. QSAR modeling of toxicity of aromatic aldehydes to Tetrahymena pyriformis

“…The ETA [23][24][25][26][27][28][29][30][31][32][33][34][35][36][37] indices formulated based on modification of TAU descriptors [38][39][40][41][42][43][44][45][46][47][48][49][50], which were developed in the valence electron mobile (VEM) environment, have been used to develop the QSTR models for 40-h T. pyriformis toxicity of 77 aromatic aldehydes. Some basic parameters of the ETA scheme used in the development of QSTR models for the above mentioned dataset have been defined in Supplementary Materials section.…”

Quantitative Structure–Activity Relationship Study on Fish Toxicity of Substituted Benzenes

“…In all the cases, frequency calculations have been performed in order to ensure that all the calculated geometries correspond to true minima. The MOPAC output files were used by the CODESSA [43] program to calculate five classes of descriptors: (1) constitutional (number of various types of atoms and bonds, number of rings, molecular weight, etc. ); (2) topological (Wiener index, Randic indices, Kier -Hall shape indices, etc.…”

“…Quantitative Structure -Activity Relationship (QSAR) techniques increase the probability of success and reduce the time and cost involvement in the research [1]. Success of QSAR not only consists in the development of new drug molecules but also in exploring the toxicological and ecotoxicological characteristics of molecules.…”

“…The fundamentals for an effective prediction of toxicity are the socalled Quantitative Structure -Toxicity Relationships (QSTRs), a discipline which has become rationalized and systematized recently. QSTR methods have been successfully used to predict the toxicity of many compounds, such as the acute toxicity of phenylsulfonyl carboxylates to Vi-brio fischeri [1], modeling of fish toxicity independent of 3D structure information [2]. However, the main problems encountered in the kind of research are the selection of the description of the molecular structure and an effective technique to build vigorous predictive model.…”

QSTR with Extended Topochemical Atom (ETA) Indices 8.a QSAR for the inhibition of substituted phenols on germination rate of Cucumis sativus using chemometric tools

“…In this back ground, we have recently introduced [15 -21] extended topochemical atom (ETA) indices as an extension of the TAU concept in the valence electron mobile (VEM) environment [22 -33], and modeled different toxicity data (phenol toxicity [15], fish toxicity [16] and nitrobenzene toxicity [17]) to establish the utility of ETA indices in modeling studies. We have also reported modeling of the acute toxicity of 56 phenylsulfonyl carboxylates to V. fischeri using factor analysis and principal component regression analysis [18] and also using Genetic Function Approximation (GFA) [19]. Very recently, we have reported QSTR models for acute toxicity of benzene derivatives to tadpoles (Rana japonica) [20] and to Saccharomyces cerevisiae [21] with extended topochemical atom (ETA) indices.…”