Naslov
QSAR Modeling of Toxicity: Aliphatic Ethers

Autori
Nikolić, Sonja ; Miličević, Ante ; Trinajstić, Nenad

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, neobjavljeni rad, znanstveni

Skup
Conferentia Chemometrica, CC 2005, Chemometrics VII

Mjesto i datum
Hajdúszoboszló, Mađarska, 26.08.2005. - 01.09.2005

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
QSAR modeling; toxicity; aliphatic ethers

Sažetak
There are in the literature several reports on QSAR study of toxicity of aliphatic ethers. Authors of these reports used a variety of molecular descriptors: vertex-connectivity index  , the first-order and the second-order valence vertex-connectivity indices 1 v and 2 v, weighted identification number WID, Balaban indices J and Jhet and edge-connectivity index  . We collected all these indices for 21 aliphatic ether and applied our CROMRsel modeling procedure. This is a multivariate procedure that has been designed to select the best possible model among the set of models obtained for a given number of descriptors, the criterion being the standard error of estimate. The quality of models is expressed by fitted (descriptive) statistical parameters: the correlation coefficient (Rfit), the standard error of estimate (Sfit) and the Fisher's test (F). The models are also cross(internally)-validated by a leave-one-out procedure. Statistical parameters for the cross-validated models are symbolized by Rcv and Scv, where subscript cv denotes the cross-validation.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA