Predicting the physico-chemical properties of chemicals based on QSPR models (original) (raw)

Abstract

Quantitative Structure-Property Relationship models (QSPR) are predictive methods based on correlations between the molecular structures of chemicals and their macroscopic properties. Such methods have been up to now mainly devoted to biological, toxicological applications but their use to predict physico-chemical properties is of growing interest in recent years. In particular, in the framework of the European REACH regulation, the development of such models was recommended as an alternative to experimental tests for reasons. Moreover, such methods represent pertinent tools in screening procedures to select the best performances in any functional properties (e.g. in chemical process) or ensuring at best against hazardous properties (like flammability, explosive or oxidizing properties). To evaluate their reliability, various validation tests are realized. In particular, a robust procedure was proposed by OCDE for their validation for regulatory purpose based on five principles rela...

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