By Robert Boethling, Adelina Voutchkova-Kostal, Paul T. Anastas

The shift in the direction of being as environmentally-friendly as attainable has led to the necessity for this crucial reference regarding designing more secure chemical compounds. Edited via the best foreign specialists within the box, Robert Boethling and Adelina Votchkova, this quantity covers such subject matters as toxicity, lowering risks and biochemical pesticides.

An crucial source for somebody wishing to realize an realizing of the realm of eco-friendly chemistry, in addition to for chemists, environmental organisations and chemical engineers.

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Extra resources for Handbook of Green Chemistry. Green Processes. Volume 9: Designing Safer Chemicals

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Other, similar models can then be constructed that use the first-order physicochemical properties to predict more complex properties, including those of interest here. Chemical descriptors are properties that can be calculated directly from a chemical structure graph and can include abstract quantities, such as connectivity indices, or more intuitive properties, such as dipole moment or total surface area. QSAR models are parameterized using training data from sets of chemicals for which both structure and chemical properties are known, and are validated against other (independent) sets of chemicals.

Since the enactment of the TSCA in 1976, the EPA has received and reviewed over 60 000 submissions for new chemicals. Of these, about 24 000 new chemicals have entered commerce. To fill the data gaps for determining potential hazards to human health and the environment, the EPA often relies on internally developed estimation methods. These include empirical data available for structural analogs and computational methods for the estimation of physicochemical properties, which in turn are used to estimate environmental fate, bioavailability, toxicity in humans and aquatic organisms, and exposure [17].

C. (1996) General principles for the design of safer chemicals: toxicological considerations for chemists, in Designing Safer Chemicals: Green Chemistry for Pollution Prevention, (eds. C. L. Garrett) ACS Symposium Series, Vol. 640, American Chemical Society, Washington, DC, pp. 16–59. , Sommer, E. and DiFiore, D. (2007) Designing small molecules for biodegradability. Chem. , 107, 2207–2227. 1 Introduction Assessing the toxicity of a chemical across all possible disease domains and understanding its dose–response behavior cost millions to tens of millions of dollars per chemical, and can take years to decades to evaluate fully.

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