C H A P T E R 9

A Multiplatform

Chemometric Approach to

Molecular and Mathematical

Modeling of Mosquito

Repellents

Milica Ž. Karadži´c Banjac*

University of Novi Sad, Faculty of Technology Novi Sad,

Department of Applied and Engineering Chemistry,

Novi Sad, Serbia

* corresponding author, e-mail: [email protected]

Strahinja Z. Kovaˇcevi´c

University of Novi Sad, Faculty of Technology Novi Sad,

Department of Applied and Engineering Chemistry,

Novi Sad, Serbia

Sanja O. Podunavac-Kuzmanovi´c

University of Novi Sad, Faculty of Technology Novi Sad,

Department of Applied and Engineering Chemistry,

Novi Sad, Serbia

CONTENTS

9.1

Introduction ...............................................................

172

9.2

Repelling compounds in the spotlight ......................................

173

9.3

The importance of chemometric modeling in design, classification and

selection of repelling compounds ..........................................

176

9.3.1

QSAR platform for modeling of repellent activity ..................

176

9.3.2

Linear chemometric regression modeling of repellence index .......

176

9.3.3

Non-linear chemometric regression modeling of repellence index ...

178

9.3.4

Mathematical validation of QSAR models .........................

180

9.3.5

Chemometric classification methods as a platform for repellents

selection ........................................................... 181

9.3.5.1

Cluster analysis .......................................

181

DOI: 10.1201/9781003035992-9

171