Correlation of physicochemical properties of alkylphenols with their graph-theoretical epsilon parameter.
For a series of 40 alkylphenols, the graph-theoretical parameter epsilon correlates very closely with physicochemical parameters of interest in predicting environmental toxicity and fate, and especially with logKOW (r = 0.998). Possible uses of this correlation are discussed, along with needs for extending the epsilon parameter to other types of molecules.
Environmental Effects Branch, U.S. Environmental Protection Agency, Washington, DC 20460, USA.
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D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004785:Environmental Pollutants / Q000032:analysis* / Q000633:toxicity*; D010636:Phenols / Q000737:chemistry* / Q000633:toxicity*; D012984:Software; D012995:Solubility; D013696:Temperature
D004785:Environmental Pollutants; D010636:Phenols