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Clustering according to structure similarity has been able to distinguish the several chemical classes present in the training set. All the clusters showed correlation of logWS with logK(ow) and melting point, except the EINECS-cluster 1. This cluster contains only chemicals with melting points below room temperature, resulting in a logWS-logK(ow) relationship. The observed weak correlation for this cluster is probably due to the insufficient number of available screens. Using statistical criteria, this approach has resulted in three QSARs with reasonably good predictive capabilities, originating from clusters 1639, 3472 and 5830. The models resulting from the smaller clusters 6873, 8154 and 16424 are characterised by high correlation coefficients which describe the cluster itself very well but, due to the stringent bootstrap criterion, are close to randomness. Clusters 6815 and 18083 showed rather low correlations. The models originating from clusters 1639, 3472 and 5830 proved their usefulness by external validation. The logWS values agreed within 1 log unit with those reported in the literature.

Additional information

Authors: NOUWEN J, JRC Ispra (IT);HANSEN B, JRC Ispra (IT);KARCHER W, JRC Ispra (IT)
Bibliographic Reference: Paper presented: Bilastung der Umwelt durch Chemikalien, Paderborn (IT), February 9-10, 1995
Availability: Available from (1) as Paper EN 38895 ORA
Record Number: 199510583 / Last updated on: 1995-05-03
Original language: en
Available languages: en