Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List
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- Ecologica Research
- Okanagan College
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- Document Type:
- Manuscript
- Date:
- Received 21 October 2009 04:30 UTC; Posted 21 October 2009
- Subjects:
- Chemistry, Pharmacology, Earth & Environment
- Abstract:
The KOWWIN and ALOGPS octanol-water partition coefficient (Kow) estimation software programs were compared for their capacity to accurately predict log Kow values of 1596 organic compounds on the publicly available Domestic Substances List (DSL) from Environment Canada for which experimental data is available. KOWWIN contained a significantly lower number and magnitude of prediction errors compared to ALOGPS, particularly at experimental log Kow values <2. Substantial predictive differences were observed between the two programs for 9093 compounds not having experimental Kow data on the Canadian DSL. Predictive differences of up to 40 log Kow units were found between KOWWIN and ALOGPS, and in some cases, the discrepancies were sufficiently large that strongly opposing hydrophobicity classifications were obtained.
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- This document is licensed to the public under the Creative Commons Attribution 3.0 License
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Rayne, Sierra and Forest, Kaya. Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List. Available from Nature Precedings <http://dx.doi.org/10.1038/npre.2009.3882.1> (2009)
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