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For 16 hydroxylated polybrominated diphenyl ethers (OH-PBDE) and eight methoxylated polybrominated diphenyl ethers (MeO-PBDE), KOA was estimated with six descriptors: electronic energy (EE), ELUMO, MW, the largest positive atomic charge on a bromine atom (QBr+), the most positive atomic net charge on a hydrogen atom (QH +), and μ.
For 15 PCDD, PL was also very well correlated to α and to the most positive atomic net charge on a hydrogen atom (QH +; r = 0.985; Table S6).
The KOW of 49 halogenated anisoles was correlated to ELUMO, the most positive atomic net charge on a hydrogen atom (QH +), and the quadrupole moment (Qzz).
The addition of the most positive atomic net charge on a hydrogen atom (QH +) to the equation allowed to improve the correlation for the substituted phenols (r = 0.985; Xie et al., 2008; Table S3).
The hydrogen bond acidity is similarly divided into a covalent acidity, which is a function of the ELUMO, and the solute electrostatic acidity (most positive atomic net charge on a hydrogen atom QH +; Cramer et al., 1993; Famini and Wilson, 1997; Wilson and Famini, 1991) To simplify the TLSER equation, Chen et al.
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Similarly, for 209 PCB, increasing CCR, MW, most positive net atomic charge on a chlorine atom (qCl), and α values of the PCB led to increasing KOA, whereas increasing EE, total energy (TE), and standard heat of formation (ΔHf) values of the PCB led to decreasing KOA.
A relationship was also developed using four factors condensing different types of information: (a) the strength of the carbon-halogen bonds, (b) the most positive or negative net atomic charges on an atom, (c) molecular ability to be oxidized or reduced, and (d) structural information related to polarizability α.
4) Most Positive.
The most positive sign came from ADP.
And that was the most positive reaction.
An atomic proposition is true when it corresponds to a positive atomic fact.
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