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Altschuh, J. ; Brüggemann, R. ; Karcher, W.*

Attempts to classify QSARs with respect to their validity: vapour pressure estimation as an example.

Sci. Total Environ. 134, 1409-1419 (1993)

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Open Access Green möglich sobald Postprint bei der ZB eingereicht worden ist.

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A method is developed to classify QSARs or PPRs according to their validity, with the validity given in terms of applicability and accuracy. As a first step, test sets of chemicals are classified with respect to the presence or non-presence of 15 structural elements by use of a bit-pattern. To account for the accuracy, deterministic outliers are defined based on variable confidence intervals. A quality function is introduced that relates the number of outliers to the length of that interval. Characteristic features of this quality function may be used to classify a QSAR or PPR together with quantities describing the test set. Estimations of vapour pressure for large test sets (N = 360) from two property-property relationships are given as examples. Quality functions are discussed for the complete test sets as well as for specific subsets.

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