The challenge is to provide this toxicity information in a fast, cost effective manner, avoiding the use of experimental animals as much as possible. Within the next 10 years, existing (eco)toxicological data gaps for the more than 100 000 chemicals on the European Inventory of Existing Commercial Substances (EINECS) should be filled. Within the EU, the management of the risks of chemicals currently falls under a new legislation called Registration, Evaluation, and Authorization of Chemicals (REACH).
Our findings demonstrate that in vitro experiments and even in silico calculations can replace animal experiments in the prediction of the acute toxicity of chlorinated alkanes. Out of the 100204 compounds on the European Inventory of Existing Chemicals (EINECS), our QSAR model covers 77 (0.1%) of them. The developed QSAR model is applicable to chlorinated alkanes with up to 10 carbon atoms, up to eight chlorine atoms, and log K ow values lying within the range from 1.71 to 5.70. A QSAR model has been developed to predict in vivo acute toxicity to fish, based on the in vitro data and even on in silico log K ow data only. Strong correlations exist between the acute in vitro toxicity of the chlorinated alkanes and (i) hydrophobicity and (ii) in vivo acute toxicity to fish ( r (2) = 0.758). Cytotoxicity of a series of chlorinated alkanes to Chinese hamster ovary (CHO) cells was observed at concentrations similar to those that have been shown previously to be toxic to fish. The objective of the present study was to generate in vitro acute toxicity data that could be used to develop a QSAR model to describe acute in vivo toxicity of chlorinated alkanes. Quantitative structure-activity relationship (QSAR) models are expected to play a crucial role in reducing the number of animals to be used for toxicity testing resulting from the adoption of the new European Union chemical control system called Registration, Evaluation, and Authorization of Chemicals (REACH).
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