Application of quantum chemical descriptors into quantitative structure-property relationship models for prediction of the photolysis half-life of PCBs in water

doi:10.1007/s11783-011-0318-2

Front Envir Sci Eng Chin

2011, Vol. 5

Issue (4) : 505-511 https://doi.org/10.1007/s11783-011-0318-2

RESEARCH ARTICLE

Application of quantum chemical descriptors into quantitative structure-property relationship models for prediction of the photolysis half-life of PCBs in water

Yueping BAO¹, Qiuying HUANG², Wenlong WANG¹, Jiangjie XU¹, Fan JIANG¹, Chenghong FENG¹(

)

1. State Key Joint Laboratory of Environment Simulation and Pollution Control, School of Environment, Beijing Normal University, Beijing 100875, China; 2. Department of Chemical Engineering, Henan Polytechnic Institute, Nanyang 473009, China

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Abstract

Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis half-life (t_1/2) of polychlorinated biphenyls (PCBs) in water under ultraviolet (UV) radiation. Quantum chemical descriptors computed by the PM3 Hamiltonian software were used as independent variables. The cross-validated Qcum2 value for the optimal QSPR model is 0.966, indicating good prediction capability for lg t_1/2 values of PCBs in water. The QSPR results show that the largest negative atomic charge on a carbon atom (QC-) and the standard heat of formation (ΔH_f) have a dominant effect on t_1/2 values of PCBs. Higher QC- values or lower ΔH_f values of the PCBs leads to higher lg t_1/2 values. In addition, the lg t_1/2 values of PCBs increase with the increase in the energy of the highest occupied molecular orbital values. Increasing the largest positive atomic charge on a chlorine atom and the most positive net atomic charge on a hydrogen atom in PCBs leads to the decrease of lg t_1/2 values.

Keywords photolysis polychlorinated biphenyls (PCBs) quantitative structure-property relationships (QSPRs) quantum chemical descriptors

Corresponding Author(s): FENG Chenghong,Email:fengchenghong@hotmail.com

Issue Date: 05 December 2011

Cite this article:

Yueping BAO,Qiuying HUANG,Wenlong WANG, et al. Application of quantum chemical descriptors into quantitative structure-property relationship models for prediction of the photolysis half-life of PCBs in water[J]. Front Envir Sci Eng Chin, 2011, 5(4): 505-511.

URL:

https://academic.hep.com.cn/fese/EN/10.1007/s11783-011-0318-2
https://academic.hep.com.cn/fese/EN/Y2011/V5/I4/505

Tab.1 Photolysis half-life (, min) of the PCBs in water

Tab.2 List of molecular structural descriptors of PCBs

Tab.3 Selected quantum chemical descriptors for the PCBs used in this study

Tab.4 Model fitting results for Model 1

Tab.5 PLS weights (* [] and * []) and s for the molecular structural descriptors included in Model 1

Tab.6 Correlation coefficients between the variables in Table 5 (<0.01)

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