Computational estimation of logarithm of <italic>n</italic>-octanol/air partition coefficient and subcooled vapor pressures of 75 chloronaphthalene congeners: Fid-Bau Portal

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Computational estimation of logarithm of n-octanol/air partition coefficient and subcooled vapor pressures of 75 chloronaphthalene congeners

Puzyn, Tomasz / Falandysz, Jerzy

AbstractComputationally predicted data on logarithm of n-octanol/air partition coefficient ( $\log K_{OA}$ ) and subcooled liquid vapor pressure ( $\log P_{L}$ ) for all 75 congeners of chloronaphthalene are presented. The values of $\log K_{OA}$ for CNs ranged between 5.76 and 11.52 for 1-chloronaphthalene and octachloronaphthalene, respectively, while their estimated values of $\log P_{L}$ varied between 0.60 and −4.32. For the particular chloronaphthalene congeners within each of chloronaphthalene homologue group the $\log K_{OA}$ and $\log P_{L}$ values ranged, respectively, from 5.76 to 5.84 and from 0.53 to 0.60 for monochloro-; from 6.73 to 7.02 and from −0.71 to −0.45 for dichloro-; from 7.35 to 7.47 and from −1.06 to −0.96 for trichloro-; from 7.95 to 8.27 and from −1.75 to −1.47 for tetrachloro-; from 8.88 to 9.04 and from −2.39 to −2.26 for pentachloro-; from 9.73 to 9.89 and from −3.10 to −2.96 for hexachloro-; from 10.61 to 10.62 and from −3.54 to −3.53 for heptachloro-, and 11.52 and −4.32 for octachloronaphthalene. The data obtained were further compared with the results derived from the similar studies by means of other commonly used regression methods such as multivariate regression method and partial least squares.

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Computational estimation of logarithm of n-octanol/air partition coefficient and subcooled vapor pressures of 75 chloronaphthalene congeners

Puzyn, Tomasz / Falandysz, Jerzy

AbstractComputationally predicted data on logarithm of n-octanol/air partition coefficient ( $\log K_{OA}$ ) and subcooled liquid vapor pressure ( $\log P_{L}$ ) for all 75 congeners of chloronaphthalene are presented. The values of $\log K_{OA}$ for CNs ranged between 5.76 and 11.52 for 1-chloronaphthalene and octachloronaphthalene, respectively, while their estimated values of $\log P_{L}$ varied between 0.60 and −4.32. For the particular chloronaphthalene congeners within each of chloronaphthalene homologue group the $\log K_{OA}$ and $\log P_{L}$ values ranged, respectively, from 5.76 to 5.84 and from 0.53 to 0.60 for monochloro-; from 6.73 to 7.02 and from −0.71 to −0.45 for dichloro-; from 7.35 to 7.47 and from −1.06 to −0.96 for trichloro-; from 7.95 to 8.27 and from −1.75 to −1.47 for tetrachloro-; from 8.88 to 9.04 and from −2.39 to −2.26 for pentachloro-; from 9.73 to 9.89 and from −3.10 to −2.96 for hexachloro-; from 10.61 to 10.62 and from −3.54 to −3.53 for heptachloro-, and 11.52 and −4.32 for octachloronaphthalene. The data obtained were further compared with the results derived from the similar studies by means of other commonly used regression methods such as multivariate regression method and partial least squares.

Computational estimation of logarithm of n-octanol/air partition coefficient and subcooled vapor pressures of 75 chloronaphthalene congeners

Puzyn, Tomasz / Falandysz, Jerzy

AbstractComputationally predicted data on logarithm of n-octanol/air partition coefficient ( $\log K_{OA}$ ) and subcooled liquid vapor pressure ( $\log P_{L}$ ) for all 75 congeners of chloronaphthalene are presented. The values of $\log K_{OA}$ for CNs ranged between 5.76 and 11.52 for 1-chloronaphthalene and octachloronaphthalene, respectively, while their estimated values of $\log P_{L}$ varied between 0.60 and −4.32. For the particular chloronaphthalene congeners within each of chloronaphthalene homologue group the $\log K_{OA}$ and $\log P_{L}$ values ranged, respectively, from 5.76 to 5.84 and from 0.53 to 0.60 for monochloro-; from 6.73 to 7.02 and from −0.71 to −0.45 for dichloro-; from 7.35 to 7.47 and from −1.06 to −0.96 for trichloro-; from 7.95 to 8.27 and from −1.75 to −1.47 for tetrachloro-; from 8.88 to 9.04 and from −2.39 to −2.26 for pentachloro-; from 9.73 to 9.89 and from −3.10 to −2.96 for hexachloro-; from 10.61 to 10.62 and from −3.54 to −3.53 for heptachloro-, and 11.52 and −4.32 for octachloronaphthalene. The data obtained were further compared with the results derived from the similar studies by means of other commonly used regression methods such as multivariate regression method and partial least squares.

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Title:

Computational estimation of logarithm of n-octanol/air partition coefficient and subcooled vapor pressures of 75 chloronaphthalene congeners

Contributors:

Puzyn, Tomasz (author) / Falandysz, Jerzy (author)

Published in:

Atmospheric Environment ; 39 ; 1439-1446

Publication date:

2004-11-17

Size:

8 pages

ISSN:

DOI:

https://doi.org/10.1016/j.atmosenv.2004.11.022

Type of media:

Article (Journal)

Type of material:

Electronic Resource

Language:

English

Keywords:

Polychlorinated naphthalenes , <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow><mrow><mi>log</mi></mrow><mspace></mspace><msub><mrow><mi>K</mi></mrow><mrow><mrow><mi>OA</mi></mrow></mrow></msub></mrow></math> , <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow><mrow><mi>log</mi></mrow><mspace></mspace><msub><mrow><mi>P</mi></mrow><mrow><mrow><mi>L</mi></mrow></mrow></msub></mrow></math> , QSAR/QSPR , PCR

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