Modeling octanol/water partition coefficients by molecular topology: chlorinated benzenes and biphenyls

The factors controlling the partitioning of polybrominated diphenyl ethers and polychlorinated biphenyls in the water-column of the Pearl River Estuary in South China

“…3). The log K OW values from Braekevelt et al (2003) for PBDEs and from Sabljic et al (2002) for PCBs were used in the present study. The slope of the plot of log K OW and log K OC(obs) should be one when partitioning is at equilibrium (Karickhoff et al, 1979).…”

“…Relationship between log Koc and log Kow for PBDEs and PCBs. log Kow values are taken from Braekevelt (Braekevelt et al, 2003) for PBDEs and from Sabljic (Sabljic et al, 2002) for PCBs. The predicted values were derived from the relationship log K OC = logK OW -0.21 (Karickhoff et al, 1979).…”

QSAR Models To Predict Effect of Ionic Strength on Sorption of Chlorinated Benzenes and Phenols at Sediment–Water Interface

“…Many semi-theoretical quantitative structure activity relationships (QSARs) have been proposed to parameterise sorption onto soils/sediments (Baker et al, 1997;Meylan et al, 1992), sorption onto activated carbon (Blum et al, 1994;Luehrs et al, 1996;Belfort et al, 1984), sorption onto wastewater solids (Dobbs et al, 1989), adsorption of organic vapours onto activated carbon (Urano et al, 1982;Nirmalakhandan and Speece, 1993;Prakash et al, 1994), dissolution of compounds (Kamlet et al, 1986;Lane and Loehrs, 1995;Speece, 1988, 1989;Dunnivent et al, 1992), Henry's law constants (Nirmalakhandan and Speece, 1988;Dunnivent et al, 1992;Nirmalakhandan et al, 1997;Brennan et al, 1998), chemical biotransfer (Dowdy et al, 1996), chemical toxicity (Blum and Speece, 1990;Xu and Nirmalakhandan, 1998); and octanolwater partition coefficients (Sablijic et al, 1993). It is well known that the physico-chemical interactions depend on chemical properties of the pollutant such as aqueous solubilities, octanol/water partition coefficients, or structural characteristics including substituted groups on the pollutant molecule, molar volume of the molecule, topology as well as the intrinsic properties like polarity and polarisability of the pollutant molecules (Westall et al, 1985;Kamlet et al, 1986).…”

Conformational Analysis, Substituent Effect and Structure Activity Relationships of 16-Membered Macrodiolides

“…We will continue this work in the future by a quantitative calculation. [60] A quantitative characterization based on computed physicochemical property profiles such as Polarizability [29], Partition Coefficient (log P) [30][31][32][33], Hydration Energy [34][35][36], Molecular Volume [37], Molecular Surface and Molecular Mass [38] has been conducted. The physicochemical parameters used in the study are described below.…”