Spectroscopy and Spectral Analysis, Volume. 41, Issue 2, 430(2021)
Construction of a 3D-QSAR Model With Dual Spectral Effects and Its Application in Molecular Modification of Environmentally Friendly PBBs
As a kind of additive flame retardant, polybrominated biphenyls (PBBs) will be released from the product slowly and enriched in environmental media and organisms to cause harm. Infrared and ultraviolet spectra can detect PBBs, which have the advantages of rapid detection, no secondary pollution and simple operation, etc. In this paper, the efficacy coefficient method was used to synthesize the two spectral effects of infrared vibration and ultraviolet absorption of PBBs and a CoMFA model with dual spectral effects was established. PBB-153 Derivatives with increased infrared and ultraviolet spectral intensity are designed according to the contour maps of the model. The stability, functionality and environmentally friendliness of derivatives were evaluated. The results showed that the main component n of the CoMFA model is 3, and the cross-validation coefficient q2 was 0.532 (>0.5), indicating that the model has a good prediction ability; SEE was 0.013 (<0.95), F was 38.281, and non-cross-validation coefficient R2 was 0.935 (>0.9), which indicates that the model has the good fitting ability; the scrambling stability test parameters Q2, cSDEP and dq2/dr2yy were 0.51, 0.04, and 0.95 (<1.2), respectively, the model has good robustness. External verification was constructed through the test set, SEP was 0.03,
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Lu-ze YANG, Miao LIU. Construction of a 3D-QSAR Model With Dual Spectral Effects and Its Application in Molecular Modification of Environmentally Friendly PBBs[J]. Spectroscopy and Spectral Analysis, 2021, 41(2): 430
Category: Research Articles
Received: Jan. 6, 2020
Accepted: Apr. 26, 2020
Published Online: Apr. 8, 2021
The Author Email: YANG Lu-ze (yanglz19@mails.jlu.edu.cn)