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.
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Environmental Effects Branch, U.S. Environmental Protection Agency, Washington, DC 20460, USA.
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