6533b858fe1ef96bd12b581e
RESEARCH PRODUCT
Aqueous coefficient calculations for chemicals and drugs
Francisco Torrenssubject
Activity coefficientAqueous solutionHealth Toxicology and MutagenesisAnalytical chemistryPollutionCyclopropanechemistry.chemical_compoundchemistryNitroEnvironmental ChemistryCyclooctaneOrganic chemistryOrders of magnitude (speed)SolubilityAcetanilidedescription
Aqueous functional group activity coefficients (AQUAFAC) is a group‐contribution method for estimating the aqueous coefficients. We have written a program for the calculation of these coefficients. The solubility S w of alkanes shows variation of 8 orders of magnitude. The comparison with experiment shows that AQUAFAC gives good S w estimations. For 4'‐substituted acetanilides, I‐, Br‐, nitro‐, Cl‐, F‐ and methoxy‐substituents decrease S w, while formyl‐ and amino‐substituents increase S w. For acetaminophen esters, S w decreases from the acetate to the decanoate. The S w of 29 barbiturates shows typical errors of 0.4 log S w units. For the cyclo‐alkane‐l’,5‐spirobarbituric acids, S w decreases from the cyclopropane to cyclooctane.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1999-12-01 | Toxicological & Environmental Chemistry |