Determination and QSPR analysis of log Kow and log Koc for fluorine containing benzene derivatives

Hong Yang; Chunrong Tian; Li Li; Shuokui Han; Liansheng Wang; Zheng Zhang

doi:10.1080/02772249909358729

Determination and QSPR analysis of log Kow and log Koc for fluorine containing benzene derivatives

Hong Yang, Chunrong Tian, Li Li, Shuokui Han, Liansheng Wang, Zheng Zhang

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Abstract

Octanol-water partition coefficients (Kow) and soil organic carbon sorption coefficients (Koc) were determined for 14 fluorinated benzene derivatives. Quantitative structure-property relationships were developed using molecular connectivity indices and quantum chemical parameters to analyze the most significant factors influencing these physico-chemical properties of the compounds. The substitution by F in benzene derivatives has greater influence on Koc than on Kow.

Original language	English (US)
Pages (from-to)	499-507
Number of pages	9
Journal	Toxicological and Environmental Chemistry
Volume	69
Issue number	3-4
DOIs	https://doi.org/10.1080/02772249909358729
State	Published - 1999

All Science Journal Classification (ASJC) codes

Environmental Chemistry
Pollution
Health, Toxicology and Mutagenesis

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10.1080/02772249909358729

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title = "Determination and QSPR analysis of log Kow and log Koc for fluorine containing benzene derivatives",

abstract = "Octanol-water partition coefficients (Kow) and soil organic carbon sorption coefficients (Koc) were determined for 14 fluorinated benzene derivatives. Quantitative structure-property relationships were developed using molecular connectivity indices and quantum chemical parameters to analyze the most significant factors influencing these physico-chemical properties of the compounds. The substitution by F in benzene derivatives has greater influence on Koc than on Kow.",

author = "Hong Yang and Chunrong Tian and Li Li and Shuokui Han and Liansheng Wang and Zheng Zhang",

year = "1999",

doi = "10.1080/02772249909358729",

language = "English (US)",

volume = "69",

pages = "499--507",

journal = "Toxicological and Environmental Chemistry",

issn = "0277-2248",

publisher = "Taylor and Francis Ltd.",

number = "3-4",

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TY - JOUR

T1 - Determination and QSPR analysis of log Kow and log Koc for fluorine containing benzene derivatives

AU - Yang, Hong

AU - Tian, Chunrong

AU - Li, Li

AU - Han, Shuokui

AU - Wang, Liansheng

AU - Zhang, Zheng

PY - 1999

Y1 - 1999

N2 - Octanol-water partition coefficients (Kow) and soil organic carbon sorption coefficients (Koc) were determined for 14 fluorinated benzene derivatives. Quantitative structure-property relationships were developed using molecular connectivity indices and quantum chemical parameters to analyze the most significant factors influencing these physico-chemical properties of the compounds. The substitution by F in benzene derivatives has greater influence on Koc than on Kow.

AB - Octanol-water partition coefficients (Kow) and soil organic carbon sorption coefficients (Koc) were determined for 14 fluorinated benzene derivatives. Quantitative structure-property relationships were developed using molecular connectivity indices and quantum chemical parameters to analyze the most significant factors influencing these physico-chemical properties of the compounds. The substitution by F in benzene derivatives has greater influence on Koc than on Kow.

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U2 - 10.1080/02772249909358729

DO - 10.1080/02772249909358729

M3 - Article

AN - SCOPUS:33745271415

SN - 0277-2248

VL - 69

SP - 499

EP - 507

JO - Toxicological and Environmental Chemistry

JF - Toxicological and Environmental Chemistry

IS - 3-4

ER -

Determination and QSPR analysis of log Kow and log Koc for fluorine containing benzene derivatives

Abstract

All Science Journal Classification (ASJC) codes

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