𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Multiple Computer-Automated structure evaluation program study of aquatic toxicity 1: Guppy

✍ Scribed by Gilles Klopman; Roustem Saiakhov; Herbert S. Rosenkranz; Joop L. M. Hermens

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
98 KB
Volume
18
Category
Article
ISSN
0730-7268

No coin nor oath required. For personal study only.

✦ Synopsis

An acute fish toxicity model was constructed on the basis of a wide series of experimental data for guppy. The Multiple Computer-Automated Structure Evaluation program was used to construct the model. The created model possesses very good predictive ability. It can correctly predict acute toxicity for guppy for 80% of compounds with an average error of only 0.63 log unit per median lethal concentration. The importance of the narcosis effect was demonstrated. The main toxicophores, corresponding to polar narcosis and to the reactive chemicals, were identified.

📜 SIMILAR VOLUMES

Multiple computer-automated structure ev
Multiple computer-automated structure evaluation study of aquatic toxicity. III. Vibrio fischeri
✍ Gilles Klopman; Scott E. Stuart 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 83 KB

## Abstract An acute toxicity model was constructed on the basis of 901 chemicals tested for toxicity against the luminescent bacteria __Vibrio fischeri__ (formerly __Photobacterium phosphoreum__, the Microtox® test). The model was created using the Multiple Computer‐Automated Structure Evaluation

Application of the multiple computer aut
Application of the multiple computer automated structure evaluation methodology to a quantitative structure–activity relationship study of acidity
✍ Gilles Klopman; Dan Fercu 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 782 KB

## Abstract We applied the Multiple Computer Automated Structure Evaluation (Multi‐CASE) program to the analysis of the relationship between the structure of 2464 organic acids and their (first) p__K__~__a__~ values. By using the self‐created expert dictionary of molecular attributes pertinent to a