Partial surface area

Stanton, D. T., Jurs, P. C. Development and use of charged partial surface area structural descriptors in computer-assisted quantitative strucmre-property relationship smdies. Anal. Chem. 1990, 62, 2323-2329. 

Comparative methods may be effectively used for measurements of partial surface areas, Ac, of components in porous composites, for example for active surface area in supported catalysts. The traditional methods of Ac measurements are based on chemisorption of H2, 02, CO, NOr. and some other gases that chemisorb on an active component, and have negligible adsorption on a support [5,54], The calculation of Ac is fulfilled by an equation similar to Equation 9.18 assuming some values of w and atomic stoichiometry of chemisorption [54]. But, unfortunately chemisorption is extremely sensitive to insignificant variations of chemical composition and structure of surface, which alters the results of the measurements. 

FPSA surface weighted charged partial surface area... 

Stanton and Jurs [3] developed a model for a more diverse set of compounds, including hydrocarbons, halogenated hydrocarbons, alkanols, ethers, ketones, and esters. The model has been evaluated with 31 compounds, using, among others, charge partial surface area (CPSA) descriptors ... 

C2Descriptor+ Accelrys Inc. www.accelrys.com/cerius2/descriptor.html Topological indices, information content indices, fingerprint descriptors, physicochemical properties, charged partial surface area descriptors, shadow indices... 

So far, there has been little use of ab initio methods for the derivation of QSARs to predict the toxic potency and mode of action of chemicals. The present results indicate that with regard to net atomic charges and charge partial surface area descriptors, ab initio methods may indeed provide a different type of information, which should be kept in mind for future investigations, particularly when focusing on the charge-controlled impact on bioreactivity of drugs and toxicants. 

DPSA surface area Differential partial surface areas [44]... 

Partial Surface Area Structural Descriptors in Computer-Assisted Quantitative Structure-Property Relationship Studies. 

ACGO index charged partial surface area descriptors... 

CHAA2 index - charged partial surface area descriptors (O CHAAi index)... 

Charged Partial Surface Area descriptors ( CPSA descriptors)... 

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