. 2023 Oct 12;57(47):18410–18419. doi: 10.1021/acs.est.3c04086

Table 1. Prediction of Second-Order Rate Constants by QSAR^a.

dosed chemicals
	method	descriptors	number and group of compounds (R² values)	ref
O₃	classical	∑σ⁺_o,m,p	24 phenols (0.81), 13 dissociated phenols (0.96)	(70)
		∑σ^–_o,m,p	14 anilines (0.85)
		∑σ⁺_p	50 benzene derivatives (0.93)
		∑σ*	48 olefins (0.86) and 54 amines (0.86)
	QC	E_HOMO	35 phenols (0.94), 16 anilines (0.85), 17 alkoxybenzenes (0.87), 4 methoxybenzenes (0.95),	(79)
	QC	E_NBO,LP,N	40 benzene derivatives (0.82), 45 olefins (0.84) 59 aliphatic amines (0.76)	(79)
	ML	MD	484 (0.87 from training and 0.45 from testing)	(78)
	ML	MF	484 (0.76 from training and 0.46 from testing)	(78)
HOCl/OCl^–	classical	∑σ^–_o,m,p	22 phenoxides (0.88)	(70)
	classical	∑σ*	14 primary and secondary amines (0.88), 7 tertiary amines (0.91)	(70)
	ML	MD	188 (0.94 from training and 0.60 from testing)	(78)
	ML	MF	188 (0.93 from training and 0.43 from testing)	(78)
ClO₂	classical	∑σ⁺_o,m,p	28 phenols (0.86)	(70)
	classical	∑σ^–_o,m,p	28 dissociated phenols (0.95)	(70)
	ML	MD	143 (0.88 from training and 0.49 from testing)	(78)
	ML	MF	143 (0.97 from training and 0.47 from testing)	(78)

in situ formed radicals
	method	descriptors	number and group of compounds	ref
^•OH	classical	E^act	434 aliphatic compounds, alkenes, aromatics and S-, N-, P-containing compounds (0.58)	(79)
	QC	ΔG^act_aq	26 neutral aliphatics and alkenes (0.87)	(74,76,77)
			15 dissociated halocarboxylic acid (0.68)
			14 benzene derivatives (0.81)
	ML	MF	1089 organics (0.89–0.91 from training and 0.63–0.78 from testing)	(80)
SO₄^•–	QC	ΔG^react_aq	76 aromatic compounds (R² not available)	(81)
	ML	MD	342 organics (0.88 from training and 0.72 from testing)	(78)
	ML	MF	342 organics (0.81 from training and 0.62 from testing)	(78)
Cl^•	QC	ΔG^act_aq	20 aliphatic compounds (0.71)	(73)
Cl₂^•–	classical	∑σ⁺_o,m,p	15 phenols (0.92), 9 alkoxy benzenes (0.95), 7 anilines (0.88)	(60)
Br^•	classical	∑σ⁺_o,m,p	13 phenols (0.90), 8 anilines (0.83), and 8 alkoxy benzenes (0.93)	(61)
	classical	∑σ⁺_p	11 aromatic compounds (0.82)	(61)
	QC	ΔG^act_aq	20 aromatic compounds (0.77)	(33)
Br₂^•–	classical	∑σ⁺_o,m,p	16 phenols (0.95), 7 anilines (0.94), and 9 alkoxy benzenes (0.95) 15 phenolates (0.85)	(61)
CO₃^•–	classical	∑σ⁺	8 phenoxides (0.84), 9 anilines (0.90), 12 phenylurea compounds (0.65)	(82)
	QC	ΔE°_aq	22 phenols and phenolates (0.58) and 70 N-containing compounds (0.75)	(62)
	QC	ΔG^act_aq	12 aromatic compounds (0.89) and 7 phenolates (0.76)	(71)

Summary of classical, quantum chemical (QC)-, and machine learning (ML)-based QSARs with types of descriptors, organic compounds and R² values (in parentheses) associated with experimental k values. Note that there are no major QSARs developed for MnO₄^–. MD and MF denote molecular descriptors and molecular fingerprints, respectively.

Table 1. Prediction of Second-Order Rate Constants by QSARa.

Table 1. Prediction of Second-Order Rate Constants by QSAR^a.