A quantitative structure-toxicity relationships model for the dermal sensitization guinea pig maximization assay.

We have developed quantitative structure-toxicity relationship (QSTR) models for assessing dermal sensitization using guinea pig maximization test (GPMT) results. The models are derived from 315 carefully evaluated chemicals. There are two models, one for aromatics (excluding one-benzene-ring compounds), and the other for aliphatics and one-benzene-ring compounds.

Assessment of n-octanol/water partition coefficient: when is the assessment reliable?

A model, VLOGP, has been developed for assessment of n-octanol/water partition coefficient, log P, of chemicals from their structures. Unlike group contribution methods, VLOGP is based on linear free energy relationship (LFER) approach and employs information-rich electrotopological structure quantifiers derived solely from molecular topology. VLOGP, a robust and cross-validated model derived from accurately measured experimental log P values of 6675 diverse chemicals, has a coefficient of determination, R2, of 0.

Prediction of Salmonella mutagenicity.

The ability of a number of prediction systems was examined to determine how well they could predict Salmonella mutagenicity. The prediction systems included two computer-based systems (CASE and TOPKAT), the measurement of a physiochemical parameter (ke) and the use of structural alerts by an expert chemist. The computer-based systems operators and the chemist were supplied with the structures of 100 chemicals that had been tested for mutagenicity in the Salmonella test; the actual chemicals were needed for the physiochemical measurement.

Assessment of effect levels of chemicals from quantitative structure-activity relationship (QSAR) models. I. Chronic lowest-observed-adverse-effect level (LOAEL).

With the multitude of new chemicals being synthesized and the paucity of long-term test data on chemicals that could be introduced into the environment, innovative approaches must be developed to determine the health and environmental effects of chemicals. Research was conducted to employ quantitative structure-activity relationship (QSAR) techniques to study the feasibility of developing models to estimate the noncarcinogenic toxicity of chemicals that are not addressed in the literature by relevant studies. A database of lowest-observed-adverse effect level (LOAEL) was assembled by extracting toxicity information from 104 U.

Assessment of developmental toxicity potential of chemicals by quantitative structure-toxicity relationship models.

Statistically significant quantitative structure-toxicity relationship (QSTR) models have been developed for assessing developmental toxicity potential (DTP) of chemicals. Three submodels, one each for aliphatic, heteroaromatic and carboaromatic compounds, have been cross-validated to ascertain their robustness. The specificities of the models range from 86% to 97%, and their sensitivities between 86% and 89%.