Prediction of activated carbon adsorption capacities for organic vapors using quantitative structure-activity relationship methods

Journal Article · Sun Aug 01 00:00:00 EDT 1993 · Environmental Science and Technology; (United States)

DOI:https://doi.org/10.1021/es00045a004· OSTI ID:7034589

Nirmalakhandan, N N ^[1]; Speece, R E ^[2]

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1. New Mexico State Univ., Las Cruces, NM (United States)
2. Vanderbilt Univ., Nashville, TN (United States)

Quantitative structure-activity relationship (QSAR) methods were used to develop models to estimate and predict activated carbon adsorption capacities for organic vapors. Literature isothermal data from two sources for 22 organic contaminants on six different carbons were merged to form a training set of 75 data points. Two different QSAR approaches were evaluated: the molecular connectivity approach and the linear solvation energy relationship approach. The QSAR model developed in this study using the molecular connectivity approach was able to fit the experimental data with r = 0.96 and standard error of 0.09. The utility of the model was demonstrated by using predicted k values to calculate adsorption capacities of 12 chemicals on two different carbons and comparing them with experimentally determined values. 9 refs., 1 fig., 3 tabs.

• OSTI ID: 7034589
• Journal Information: Environmental Science and Technology; (United States), Vol. 27:8; ISSN 0013-936X
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ACTIVATED CARBON
SORPTIVE PROPERTIES
ORGANIC COMPOUNDS
ADSORPTION
VAPORS
CLEAN AIR ACTS
COMPARATIVE EVALUATIONS
MATHEMATICAL MODELS
REGRESSION ANALYSIS
SENSITIVITY ANALYSIS
ADSORBENTS
CARBON
ELEMENTS
EVALUATION
FLUIDS
GASES
LAWS
MATHEMATICS
NONMETALS
POLLUTION LAWS
SORPTION
STATISTICS
SURFACE PROPERTIES
400201* - Chemical & Physicochemical Properties
990200 - Mathematics & Computers