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Application of quantitative structure-property relationship analysis to estimate the vapor pressure of pesticides.

Abstract：

:The application of molecular descriptors in describing Quantitative Structure Property Relationships (QSPR) for the estimation of vapor pressure (VP) of pesticides is of ongoing interest. In this study, QSPR models were developed using multiple linear regression (MLR) methods to predict the vapor pressure values of 162 pesticides. Several feature selection methods, namely the replacement method (RM), genetic algorithms (GA), stepwise regression (SR) and forward selection (FS), were used to select the most relevant molecular descriptors from a pool of variables. The optimum subset of molecular descriptors was used to build a QSPR model to estimate the vapor pressures of the selected pesticides. The Replacement Method improved the predictive ability of vapor pressures and was more reliable for the feature selection of these selected pesticides. The results provided satisfactory MLR models that had a satisfactory predictive ability, and will be important for predicting vapor pressure values for compounds with unknown values. This study may open new opportunities for designing and developing new pesticide.

journal_name

Ecotoxicol Environ Saf

journal_title

Ecotoxicology and environmental safety

authors

Goodarzi M,Coelho Ldos S,Honarparvar B,Ortiz EV,Duchowicz PR

doi

10.1016/j.ecoenv.2016.01.020

subject

Has Abstract

pub_date

2016-06-01 00:00:00

pages

52-60

eissn

0147-6513

issn

1090-2414

pii

S0147-6513(16)30020-3

journal_volume

128

pub_type

杂志文章

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