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Octanol/Water Partition Coefficients of Chloronaphthalenes

Authors: T, Puzyn; J, Falandysz;

Octanol/Water Partition Coefficients of Chloronaphthalenes

Abstract

Computational n-octanol/water partition coefficients data for 75 chloronaphthalene congeners based on the Ghose, Pritchet, and Crippen algorithm; the Moriguchi method; and two QSPR models with principal component regression and partial least-squares (PLS) regression calculations are presented. Chloronaphthalenes log Kow data obtained after PLS are characterized by the lowest root mean square error (RMSEP = 0.0190), whereas results from the Ghose, Pritchet, and Crippen algorithm are characterized by the worst predictive ability (RMSEP = 0.4191). Minimal values of log Kow of chloronaphthalenes ranged between 3.57 and 3.90 for 1-chloronaphthalene, whereas maximal values ranged between 6.36 and 7.19 for octachloronaphthalene.

Country
Poland
Related Organizations
Keywords

Octanols, chloronaphthalenes, Quantitative Structure-Activity Relationship, Water, PLS, Naphthalenes, polychlorinated naphthalenes, hazardous waste, PCR, Models, Chemical, Solubility, QSPR, PCNs, Hydrocarbons, Chlorinated, Environmental Pollutants, CNs, environmental pollution, Log KOW

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
23
Average
Top 10%
Average
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