23 DOI: https://doi.org/10.1016/j.emcon.2015.05.003 English eng Fei Li Contributor <p><span style="margin: 0px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">Quantitative structure-activity relationships (QSARs) were determined using partial <a href="https://www.sciencedirect.com/topics/engineering/least-square" class="topic-link" style="margin: 0px; padding: 0px; color: rgb(31, 31, 31); --sd-arp-topic-annotations-text-colour: #1f1f1f; --sd-arp-topic-annotations-hover-text-decoration-colour: #eb6500; --sd-arp-topic-annotations-focus-outline-colour: #eb6500; text-decoration: underline 1px rgb(31, 31, 31); text-underline-offset: 1px;">least square</a> (PLS) and </span><a href="https://www.sciencedirect.com/topics/engineering/support-vector-machine" class="topic-link" style="margin: 0px; padding: 0px; color: rgb(31, 31, 31); --sd-arp-topic-annotations-text-colour: #1f1f1f; --sd-arp-topic-annotations-hover-text-decoration-colour: #eb6500; --sd-arp-topic-annotations-focus-outline-colour: #eb6500; text-decoration: underline 1px rgb(31, 31, 31); text-underline-offset: 1px; font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">support vector machine</a><span style="margin: 0px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"><span style="margin: 0px; padding: 0px;"> (SVM). The predicted values by the final QSAR models were in good agreement with the corresponding experimental values. Chemical estrogenic activities are related to atomic properties (atomic Sanderson <a href="https://www.sciencedirect.com/topics/engineering/electronegativity" class="topic-link" style="margin: 0px; padding: 0px; color: rgb(31, 31, 31); --sd-arp-topic-annotations-text-colour: #1f1f1f; --sd-arp-topic-annotations-hover-text-decoration-colour: #eb6500; --sd-arp-topic-annotations-focus-outline-colour: #eb6500; text-decoration: underline 1px rgb(31, 31, 31); text-underline-offset: 1px;">electronegativities</a><span style="margin: 0px; padding: 0px;">, van der Waals volumes and polarizabilities). Comparison of the results obtained from two models, the SVM method exhibited better overall performances. Besides, three PLS models were constructed for some specific families based on their <a href="https://www.sciencedirect.com/topics/materials-science/structure-composition" class="topic-link" style="margin: 0px; padding: 0px; color: rgb(31, 31, 31); --sd-arp-topic-annotations-text-colour: #1f1f1f; --sd-arp-topic-annotations-hover-text-decoration-colour: #eb6500; --sd-arp-topic-annotations-focus-outline-colour: #eb6500; text-decoration: underline 1px rgb(31, 31, 31); text-underline-offset: 1px;">chemical structures</a>. These predictive models should be useful to rapidly identify potential estrogenic </span></span><a href="https://www.sciencedirect.com/topics/chemistry/endocrine-disruptor" class="topic-link" style="margin: 0px; padding: 0px; color: rgb(31, 31, 31); --sd-arp-topic-annotations-text-colour: #1f1f1f; --sd-arp-topic-annotations-hover-text-decoration-colour: #eb6500; --sd-arp-topic-annotations-focus-outline-colour: #eb6500; text-decoration: underline 1px rgb(31, 31, 31); text-underline-offset: 1px;">endocrine disrupting chemicals</a>.</span></p> Elsevier November 2015 pdf Emerging Contaminants A comparative QSAR study on the estrogenic activities of persistent organic pollutants by PLS and SVM mixed material Elsevier