Accession Number : ADA329766

Title :   Predicting Toxicity and Degradability of Quadricyclane, Fluorocarbon Ethers and Their Analogs.

Descriptive Note : Final rept. 1 Aug 96-31 Jul 97,

Corporate Author : MINNESOTA UNIV DULUTH

Personal Author(s) : Basak, Subhash C. ; Lodge, Keith B. ; Schubauer-Berigan, Joseph

PDF Url : ADA329766

Report Date : JUN 1997

Pagination or Media Count : 207

Abstract : A number of novel molecular similarity methods have been developed using topos-structural and topochemical parameters which can be computed directly from molecular structure using POLLY. Topological indices (TIs), atom pairs (APs), geometrical parameters, and semiempirical quantum chemical parameters have been used for molecular similarity analysis and development of hierarchical QSAR models. The relative effectiveness of the various similarity techniques in selecting analogs and estimating properties of toxicological importance have been tested on a selected set of properties such as mutagenicity, acute toxicity, lipophilicity (logP, octanol/water), etc. The K nearest neighbor (KNN) method, K=1,2...25, has been used ingenerating probe-induced subsets from different databases. Results show that the KNN method gives the best estimate of properties at K=5-1O for the properties studied.

Descriptors :   *TOXICITY, *ETHERS, *ANALOGS, DATA BASES, QUANTUM CHEMISTRY, ATOMS, TOPOLOGY, MOLECULAR STRUCTURE, MOLECULAR PROPERTIES, FLUORINATED HYDROCARBONS.

Subject Categories : Toxicology
      Organic Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE