A novel 3D-QSA²R Model Assisted with a Log-Normalized Method and Its Application in Molecular Modification

Abstract

Although chemical substances are beneficial to human life, large quantities of these chemicals flow into the environment as they are used and released. The transport of chemical substances in multiple environmental media widens the damage scope of these chemicals to the ecological environment and increases the difficulty of controlling chemical pollution. Atmospheric transport is the major pathway for the transport and redistribution of chemical pollutants in the environment of land and water bodies [1-2]. Approximately 70% to 90% of chronic disease risks

Potential Environmental Risk Characteristics of PCB Transformation Products in the Environmental Medium

“…As compared to the final phytodegradation product of PCB-52, the migration of the final P1 phytodegradation product is still lower. This result is found to be consistent with the design concept [ 16 , 32 , 33 ]. In addition, the estrogenic toxicity and the migration of the final P1 phytodegradation product also showed a significant improvement as compared to the final PCB-52 phytodegradation product.…”

“…Based on the CoMFA method, the results showed that the best principal component n and the cross-validation coefficient q 2 of the constructed 3D-QSAR model were 8 and 0.695 ( q 2 > 0.5), respectively, which indicates that the model exhibited good estimation ability. The non-cross-validation coefficient R 2 , the standard deviation SEE, and the test value F were estimated as 0.914 ( R 2 > 0.9), 2.854, and 67.952, respectively, which indicates that the constructed model fulfilled the stability requirements and exhibited good fitting and estimation abilities [ 32 ]. Based on the CoMFA method, Figure 2 shows the linear fit plots of the experimental and estimated values of the 3D-QSAR model for the phytotoxicity of PCBs.…”

“…The results showed that all the data were concentrated around the trend line, and the R -value was 0.956, which indicates that the linear fit between the experimental and estimated values was good. The model exhibited a high internal estimative power [ 32 ]. This model can be used for estimating the phytotoxicity values of PCBs and their derivatives.…”

“…Based on the CoMFA method, the results showed that the 3D-QSAR model of estrogen toxicity in PCBs showed a good estimation ability by using the best principal component n with a value of 7 and the cross-validation coefficient q 2 with a value of 0.671 ( q 2 > 0.5). The constructed model fulfilled the stability requirements and exhibited a good fitting ability (the non-cross-validation coefficient R 2 of 0.90 ( R 2 > 0.9), the standard deviation SEE, and test values F of 2.509 and 38.578, respectively) [ 32 ]. The experimental and estimated values of the test and training sets of the estrogen toxicity model in PCBs were linearly fitted ( Figure 3 ).…”

“…Environmentally friendly PCB derivatives refer to those PCB molecules whose functions remain unchanged and environmental risk characteristics (such as the representative characteristics of persistent organic pollutants) are improved by the design method of molecular modification. Considering the phytodegradation pathway as an example, some environmentally friendly PCB derivatives were designed in different studies [ 16 , 32 , 33 ], and their parent molecules (low migration environmentally friendly derivative P1 and the parent molecule PCB-52, low bioconcentration environmentally friendly derivative P2, and the parent molecule PCB-189, and low toxicity environmentally friendly derivative P3 and the parent molecule PCB-209) were selected for analyzing the environmental risks. The specific path inference of the molecules is shown in Figure 5 .…”