Document Type: Original Article

Authors

1 Director of Ilam Petrochemical Company

2 Department of Chemistry, Payame Noor University, P.O. BOX 19395-4697, Tehran, Iran

Abstract

The pesticides and active pharmaceutical compounds in water can potentially causedamage, including theincreased cancer risk; liver, and kidney. A quantitative structure–retention relationship (QSRR) was developed using the partial least square (PLS), Kernel PLS (KPLS), and Levenberg-Marquardt artificial neural network (L-M ANN) approach for chemometrics study. The data contained retention time (RT) of the 87 pesticides and active pharmaceutical compounds in wastewater and river waters. Genetic algorithm was employed as a factor selection procedure for PLS and KPLS modeling methods. The results showed that, the GA-PLS descriptors are selected for L-M ANN. Finally a model with a low prediction error and a good correlation coefficient was obtained by L-M ANN.

Graphical Abstract

Keywords

Main Subjects

1. Ayandiran TA., Fawole OO, Dahunsi SO (2018) Res. Ind 19:13-24

2. Wijesiri B, Deilami K, Goonetilleke A (2018) Environ. Pollut 234:480-486

3. You D, Min X, Liu L, Ren Zh, Xiao X,  Luo J, Luo X (2018) J. Hazard. Mater 346:218-225

4. Zhu J, Yi X, Zhang J, Chen Sh, Wu Y (2018) J. Pharm. Biomed. Anal 151: 42-48

5. Noorizadeh H, EsmaeilpoorSh, Moghadam Z, NosratolahySh (2014) ICC 4: 283-299

6. EsmaeilpoorSh, Shirzadi Z, Noorizadeh H (2014) ICC 2: 56-71.

7. Shahpar M, EsmaeilpoorSh (2017) Asian J. Green Chem 2: 116-129

8. R. Todeschini, V. Consonni, A. Mauri, M. Pavan M, DRAGON-Software for the calculation of molecular descriptors; Version 3.0 for Windows, 2003.

9. Gómez MJ, Gómez-Ramos MM, Malato O, Mezcua M, Férnandez-Alba AR (2010) J. Chromat. A 1217:7038–7054.

10. Shahpar M, Esmaeilpoor Sh (2018) Asian J. Nano. Mat. 1: 1-11

11. Shahpar M, EsmaeilpoorSh Chem. Method. Articles in Press