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
Figures & Tables(7)
Fig. 2. Contour maps of CoMFA model, electrostatic fields (a); steric fields (b)
Table 1. Prediction of combined effect values and change rate of PBB-153 derivatives for double spectral properties
View tableView in ArticleTable 1. Prediction of combined effect values and change rate of PBB-153 derivatives for double spectral properties
No. PBBs derivatives Combined effect values of
double spectral properties (logF )Change rate of F /%0 PBB-153 1.98 1 4-NO-5-OCHO-PBB-153 2.09 29.12 2 4-NO-5-ONO2-PBB-153 2.04 15.88 3 4,5-SO3H-PBB-153 2.03 12.46 4 4-OCN-5-NO-PBB-153 2.05 18.58 5 4-OCHO-5-NO-PBB-153 2.02 10.15 6 4-COOH-5-NO-PBB-153 2.09 30.62 7 4-COOH-5-ONO-PBB-153 2.04 15.61
Table 2. Stability and functional evaluation of PBB-153 derivatives
View tableView in ArticleTable 2. Stability and functional evaluation of PBB-153 derivatives
No. PBBs derivatives Δ G /(a.u.)Frequency Dissociation
enthalpy/(a.u.)Change
rate/%0 PBB-153 20.27 83.37 1 4-NO-5-OCHO-PBB-153 -0.18 16.31 82.75 -0.75 2 4-NO-5-ONO2-PBB-153 -0.17 12.10 82.81 -0.68 3 4,5-SO3H-PBB-153 -0.17 16.60 83.24 -0.16 4 4-OCN-5-NO-PBB-153 -0.15 15.48 82.72 -0.78 5 4-OCHO-5-NO-PBB-153 -0.19 17.56 83.51 0.16 6 4-COOH-5-NO-PBB-153 -0.19 15.41 83.21 -0.20 7 4-COOH-5-ONO-PBB-153 -0.21 16.05 83.24 -0.16
Table 3. Environmental friendliness parameters of PBB-153 derivatives
View tableView in ArticleTable 3. Environmental friendliness parameters of PBB-153 derivatives
No. PBBs derivatives log K owChagerate
/%log( t 1/2)
(air)Chagerate
/%Log LC 50Chagerate
/%Biodegradation
valueChagerate
/%0 PBB-153 9.10 1.92 -3.66 1.00 1 4-NO-5-OCHO-PBB-153 6.24 -31.43 0.71 -63.24 -0.61 83.27 1.60 60.59 2 4-NO-5-ONO2-PBB-153 7.69 -15.49 1.40 -26.93 -2.40 34.51 1.42 42.53 3 4,5-SO3H-PBB-153 3.21 -64.73 1.39 -27.56 2.63 171.71 1.55 55.58 4 4-OCN-5-NO-PBB-153 5.80 -36.26 0.69 -64.22 -0.76 79.12 1.46 46.54 5 4-OCHO-5-NO-PBB-153 6.24 -31.43 0.69 -64.22 -0.61 83.27 1.28 28.48 6 4-COOH-5-NO-PBB-153 6.73 -26.04 0.89 -53.50 -0.60 83.75 1.54 54.57 7 4-COOH-5-ONO-PBB-153 6.73 -26.04 0.72 -62.29 -0.07 97.97 1.51 51.56
Table 4. The highest IR vibration and UV absorption intensity and their change ratio for PBB derivatives
View tableView in ArticleTable 4. The highest IR vibration and UV absorption intensity and their change ratio for PBB derivatives
No. PBB derivatives Highest IR
vibration
intensityChange
rate/%Highest UV
absorption
intensityChange
rate/%The ratio of
two spectral
changes0 PBB-153 688.69 5 019.07 1 4-NO-5-OCHO-PBB-153 1 981.53 187.72 6 792.04 35.32 5.31 2 4-NO-5-ONO2-PBB-153 1 241.65 80.29 15 275.66 204.35 0.39 3 4,5-SO3H-PBB-153 1 725.84 150.60 8 336.81 66.10 2.28 4 4-OCN-5-NO-PBB-153 1 218.99 77.00 9 885.53 96.96 0.79 5 4-OCHO-5-NO-PBB-153 1 081.43 57.03 5 164.16 2.89 19.73 6 4-COOH-5-NO-PBB-153 1 990.67 189.05 2 3442.29 367.06 0.52 7 4-COOH-5-ONO-PBB-153 1 406.05 104.16 5 610.48 11.78 8.84
Table 5. The contour maps of CoMFA models of single activity and double activities of the IR vibration and UV absorption spectra
View tableView in ArticleTable 5. The contour maps of CoMFA models of single activity and double activities of the IR vibration and UV absorption spectra
CoMFA model of
double activitiesCoMFA model of IR
vibration spectrumCoMFA model of UV
absorption spectrumSteric 
44.8% 44.1% 39.8% Electrostatic 
55.2% 55.9% 60.2%
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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
Paper Information
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)
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