The use of computer based structure-activity relationships in the risk assessment of industrial chemicals
The concept of a two-step approach towards the assessment of toxicity endpoints for a chemical is proposed. The first step involves the selection of chemical analogues for which toxicity data are available in a non-congeneric database. The next step is the derivation of a QSAR (Quantitative Structure-Activity Relationship) with range of validity, pre-determined by the selection rules. The software tools needed for the computer implementation of such an approach are summarised. By this means, aquatic toxicity QSAR are derived, of which two are given as examples. The latter pertain to chemicals that have been automatically extracted from non-congeneric databases, after defining the substructure recognition rules implied by the putative mechanism of toxicity.
Bibliographic Reference: Paper presented: XI International Conference on Computers in Chemical Research and Education, Paris (FR), July 17-21, 1995
Availability: Available from (1) as Paper EN 39214 ORA
Record Number: 199511230 / Last updated on: 1995-10-13
Original language: en
Available languages: en