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29444

Qspr Models for The Prediction of Octanol/water Partition Coefficient of Organophosphorous Insecticides

Article

Last updated: 22 Jan 2023

Subjects

-

Tags

Environmental chemistry

Abstract

This study aims to predict the octanol/water partition coefficient (Kow) of 43 organophosphorous insecticides. Quantitative structure- property relationship analysis was performed on a series of 43 insecticides using Multiple Linear Regression (MLR) and Support Vector Machines (SVM) methods, which correlate octanol- water partition coefficient (Kow) values of these chemicals to their structural descriptors. At first, the data set was separated with duplex algorithm into a training set (22 chemicals) and a test set (21 chemicals) for statistical external validation. The IX'XI ratio for the two data sets was 0.9839 indicating that the volumes of the regions covered by the two data sets were approximately the same. Model with four descriptors was developed using as independent variables theoretical descriptors derived from DRAGON software when applying GA (Genetic Algorithm)- VSS (Variable Subset Selection) procedure . The values of statistical parameters R2, Q2ext, SDEPext and SDEC for MLR and SVM model were: (93.57%; 92.73%; 0.493; 0.463), (98.60%; 96.30%; 0.504; 0.316); obtained for the two approaches are very similar, which confirm that our four parameters model is stable, robust and significant.

DOI

10.21608/ejchem.2019.4976.1446

Keywords

octanol/water partition coefficient, quantitative structure-property/activity relationship, Molecular descriptor, modeling, Support Vector Machine, multiple linear regression

Authors

First Name

Rana

Last Name

Amiri

MiddleName

-

Affiliation

Environmental and Food Safety Laboratory, Badji Mokhtar University, Annaba 23000, Algeria.

Email

r.chimie@hotmail.com

City

Annaba

Orcid

-

First Name

Djelloul

Last Name

Messadi

MiddleName

-

Affiliation

Environmental and Food Safety Laboratory, Badji Mokhtar University, Annaba 23000, Algeria.

Email

d_messadi@yahoo.fr

City

Annaba

Orcid

-

First Name

Amel

Last Name

Bouakkadia

MiddleName

-

Affiliation

Departement of chemistry Abbes Laghrour University, Khenchela 1252, Algeria

Email

amelbouakkadia@yahoo.fr

City

-

Orcid

-

First Name

leila

Last Name

lourici

MiddleName

-

Affiliation

Departement of chemistry Chadli Bendjedid University, Eltaref 36000, Algeria.

Email

leilalourici@yahoo.fr

City

-

Orcid

-

Volume

62

Article Issue

9

Related Issue

7302

Issue Date

2019-09-01

Receive Date

2018-09-06

Publish Date

2019-09-01

Page Start

1,563

Page End

1,574

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_29444.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=29444

Order

1

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

-

Details

Type

Article

Created At

22 Jan 2023